Crystallography Open Database

Information card for entry 1572147

Preview

Coordinates	1572147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H88 N8 Ni2 O2 P4
Calculated formula	C66 H88 N8 Ni2 O2 P4
SMILES	N1(C(N(C=C1)C(C)C)=[Ni]1(P2P1c1c3c(ccc1)C(c1cccc(P4P(c5c6c(ccc5)C(c5cccc2c5O6)(C)C)[Ni]4(=C2N(C=CN2C(C)C)C(C)C)=C2N(C=CN2C(C)C)C(C)C)c1O3)(C)C)=C1N(C=CN1C(C)C)C(C)C)C(C)C
Title of publication	Macrocyclic bis-diphosphenes demonstrating bimetallic <i>exo</i>- and <i>endo</i>-cyclic binding modes.
Authors of publication	Kreimer, Lisa N.; Hadlington, Terrance J.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14154 - 14160
a	9.89 ± 0.002 Å
b	21.59 ± 0.004 Å
c	15.52 ± 0.003 Å
α	90°
β	93.1 ± 0.03°
γ	90°
Cell volume	3309.1 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
295190 (current)	2024-10-06	cif/ Updating files of 1572143, 1572144, 1572145, 1572146, 1572147, 1572148, 1572149, 1572150 Original log message: Adding full bibliography for 1572143--1572150.cif.	1572147.cif
293460	2024-07-19	cif/ Adding structures of 1572143, 1572144, 1572145, 1572146, 1572147, 1572148, 1572149, 1572150 via cif-deposit CGI script.	1572147.cif