Crystallography Open Database

Information card for entry 7704684

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Structure parameters

Formula	C26 H32 Co N10
Calculated formula	C26 H32 Co N10
SMILES	[Co]123([N]4(C(C)(C)C)Cc5[n]3c(C[N]1(C(C)(C)C)Cc1[n]2c(ccc1)C4)ccc5)(N=C=NC#N)N=C=NC#N
Title of publication	Reversible thermo-induced spin crossover in a mononuclear cis-dicyanamido-cobalt(ii) complex containing a macrocyclic tetradentate ligand.
Authors of publication	Ghosh, Subrata; Selvamani, Subramani; Mehta, Sakshi; Mondal, Abhishake
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	27
Pages of publication	9208 - 9212
a	8.9101 ± 0.0005 Å
b	12.1453 ± 0.0007 Å
c	23.8104 ± 0.0015 Å
α	90°
β	90.565 ± 0.003°
γ	90°
Cell volume	2576.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0891
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7704684.cif
254972	2020-08-06	cif/ Updating files of 7704684, 7704685 Original log message: Adding full bibliography for 7704684--7704685.cif.	7704684.cif
253347	2020-06-23	cif/ Adding structures of 7704684, 7704685 via cif-deposit CGI script.	7704684.cif