Crystallography Open Database

Information card for entry 4348198

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Structure parameters

Formula	C78 H66 Co N16 O8 S2
Calculated formula	C78 H66 Co N16 O8 S2
SMILES	N(=C=S)[Co]([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)([n]1ccn(c1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N=C=S.N#CC.N#CC
Title of publication	Twisted conformations in complexes of N-(3-imidazol-1-yl-propyl)-1,8-naphthalimide and fluorescence properties
Authors of publication	Nath, Jayanta Kumar; Baruah, Jubaraj B.
Journal of publication	Inorg. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	4
Pages of publication	342
a	10.6146 ± 0.0008 Å
b	11.2239 ± 0.0012 Å
c	15.7625 ± 0.0014 Å
α	95.493 ± 0.008°
β	104.366 ± 0.007°
γ	99.105 ± 0.008°
Cell volume	1778.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348198.cif
232818	2019-11-23	cif/ Adding structures of 4348198 via cif-deposit CGI script.	4348198.cif