Crystallography Open Database

Information card for entry 7705196

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Structure parameters

Formula	C30 H32 Co N10
Calculated formula	C30 H32 Co N10
SMILES	[Co]123([N]4(C(C)(C)C)Cc5[n]2c(C[N]3(C(C)(C)C)Cc2[n]1c(ccc2)C4)ccc5)(N=C=C(C#N)C#N)N=C=C(C#N)C#N
Title of publication	Tuning of Spin Crossover Properties in a Series of Mononuclear Cobalt(II) Complexes Based on Macrocyclic Tetradentate Ligand and Pseudohalide Coligands
Authors of publication	Ghosh, Subrata; Selvamani, S.; Kamilya, Sujit; Mehta, Sakshi; Mondal, Abhishake
Journal of publication	Dalton Transactions
Year of publication	2020
a	13.3379 ± 0.0002 Å
b	12.623 ± 0.0002 Å
c	18.7965 ± 0.0004 Å
α	90°
β	110.087 ± 0.001°
γ	90°
Cell volume	2972.16 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0938
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705196.cif
255417	2020-08-18	cif/ Adding structures of 7705192, 7705193, 7705194, 7705195, 7705196, 7705197 via cif-deposit CGI script.	7705196.cif