Crystallography Open Database

Information card for entry 1540662

Preview

Structure parameters

Formula	C54 H65 N3 Ni O2
Calculated formula	C54 H65 N3 Ni O2
SMILES	[Ni]12(N(c3c(O1)c1c(c4c3cccc4)cccc1)c1c(cccc1C(C)C)C(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.O(CC)CC.c1ccccc1
Title of publication	Near-IR absorbing donor–acceptor ligand-to-ligand charge-transfer complexes of nickel(ii)
Authors of publication	Cameron, Lindsay A.; Ziller, Joseph W.; Heyduk, Alan F.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	1807
a	10.3735 ± 0.0005 Å
b	18.252 ± 0.0008 Å
c	24.6774 ± 0.0011 Å
α	90°
β	97.1921 ± 0.0006°
γ	90°
Cell volume	4635.6 ± 0.4 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540662.cif
177730	2016-03-05	cif/ Updating files of 1540660, 1540661, 1540662 Original log message: Adding full bibliography for 1540660--1540662.cif.	1540662.cif
171385	2015-12-10	cif/ Adding structures of 1540660, 1540661, 1540662 via cif-deposit CGI script.	1540662.cif