Crystallography Open Database

Information card for entry 4029160

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Structure parameters

Formula	C37 H31 N O4 S2
Calculated formula	C37 H31 N O4 S2
SMILES	s1cc(c2cc3c(c4c(c5C(=O)N(C(=O)c5c5c4c4c(C5)cc(c(OC)c4)c4ccsc4)CCC(C)C)C3)cc2OC)cc1
Title of publication	Dihydroindeno[2,1-c]fluorene-Based Imide Dyes: Synthesis, Structures, Photophysical and Electrochemical Properties.
Authors of publication	Li, Yang-Yang; Lu, Hai-Yan; Li, Meng; Li, Xiao-Jun; Chen, Chuan-Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2139 - 2147
a	17.041 ± 0.005 Å
b	9.345 ± 0.003 Å
c	19.211 ± 0.006 Å
α	90°
β	100.886 ± 0.004°
γ	90°
Cell volume	3004.3 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1004
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1741
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029160.cif
178470	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91.	4029160.cif
106738	2014-03-15	cif/ Adding structures of 4029160 via cif-deposit CGI script.	4029160.cif