Crystallography Open Database

Information card for entry 4348205

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Structure parameters

Formula	C78 H66 Mn N16 O8 S2
Calculated formula	C78 H66 Mn N16 O8 S2
SMILES	c1[n](ccn1CCCN1C(=O)c2cccc3c2c(ccc3)C1=O)[Mn]([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)([n]1cn(cc1)CCCN1C(=O)c2cccc3cccc(c23)C1=O)(N=C=S)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	10.6242 ± 0.0007 Å
b	11.2787 ± 0.0006 Å
c	15.7505 ± 0.0009 Å
α	95.575 ± 0.004°
β	103.794 ± 0.004°
γ	99.258 ± 0.004°
Cell volume	1790.86 ± 0.19 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	0.079
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4348205.cif
232826	2019-11-23	cif/ Adding structures of 4348205 via cif-deposit CGI script.	4348205.cif