Crystallography Open Database

Information card for entry 1572012

1572011 << 1572012 >> 1572013

Preview

Coordinates	1572012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C224 H168 N29 O83 Pd5 S6
Calculated formula	C224 H168 N29 O83 Pd5 S6
SMILES	c1ccc2c[n]1[Pd]13[n]4cccc(c4)C(=O)Oc4ccc(cc4)OC(=O)c4c[n]5cc(C(=O)Oc6ccc(cc6)OC(=O)c6ccc[n](c6)[Pd]67[n]8cccc(c8)C(=O)Oc8ccc(OC(=O)c9c[n]%10cc(c9)C(=O)Oc9ccc(OC(=O)c%11c[n](ccc%11)[Pd]([n]%11cccc(c%11)C(=O)Oc%11c%12cccc(OC(=O)c%13ccc[n]3c%13)c%12ccc%11)([n]3cc(C(=O)Oc%11ccc(cc%11)OC(=O)c%11c[n]%12cc(c%11)C(=O)Oc%11ccc(cc%11)OC(=O)c%11c[n](ccc%11)[Pd]([n]%11cc(C(=O)Oc%13ccc(OC(=O)c%14cc(C(=O)Oc%15ccc(OC2=O)cc%15)c[n](c%14)[Pd]5%10%12)cc%13)ccc%11)([n]2cccc(c2)C(=O)Oc2c5cccc(OC(=O)c%10ccc[n]7c%10)c5ccc2)[n]2cc(ccc2)C(=O)Oc2cccc5c2cccc5OC(=O)c2c[n]6ccc2)ccc3)[n]2cc(ccc2)C(=O)Oc2cccc3c2cccc3OC(=O)c2c[n]1ccc2)cc9)cc8)c4.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	A pair of conjoined trinuclear sub-frameworks in a pentanuclear double-cavity discrete coordination cage.
Authors of publication	Sharma, Shruti; Krishnaswamy, Shobhana; Prusty, Soumyakanta; Chand, Dillip Kumar
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	29
Pages of publication	11287 - 11301
a	40.82 ± 0.06 Å
b	40.82 ± 0.06 Å
c	24.82 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	41357 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.2758
Weighted residual factors for all reflections included in the refinement	0.3308
Goodness-of-fit parameter for all reflections included in the refinement	1.334
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293729 (current)	2024-08-05	cif/ Updating files of 1572011, 1572012, 1572013 Original log message: Adding full bibliography for 1572011--1572013.cif.	1572012.cif
292646	2024-06-29	cif/ Adding structures of 1572011, 1572012, 1572013 via cif-deposit CGI script.	1572012.cif