Crystallography Open Database

Information card for entry 1557771

Preview

Coordinates	1557771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H100 Cl12 N12 O3 Pd6
Calculated formula	C94 H100 Cl12 N12 O3 Pd6
SMILES	[Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.[Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.[C@H]12C(=CC[C@H](C1(C)C)C2)C.O.O.O
Title of publication	Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.
Authors of publication	Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	225
Pages of publication	197 - 209
a	14.2257 ± 0.0003 Å
b	50.2552 ± 0.0009 Å
c	19.5481 ± 0.0004 Å
α	90°
β	91.9145 ± 0.0007°
γ	90°
Cell volume	13967.4 ± 0.5 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.232
Weighted residual factors for all reflections included in the refinement	0.2749
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261708 (current)	2021-02-05	cif/ Updating files of 1557771, 1557772, 1557773, 1557774 Original log message: Adding full bibliography for 1557771--1557774.cif.	1557771.cif
250581	2020-04-10	cif/ Adding structures of 1557771, 1557772, 1557773, 1557774 via cif-deposit CGI script.	1557771.cif