Crystallography Open Database

Information card for entry 7219435

7219434 << 7219435 >> 7219436

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Structure parameters

Formula	C25 H22 N2 O S2
Calculated formula	C25 H22 N2 O S2
SMILES	s1c(C)c(cc1C)c1nc([nH]c1c1c(sc(c1)C)C)c1c(O)ccc2ccccc12
Title of publication	Two heteroleptic Ir(iii)–bisthienylethene compounds: syntheses, structures and aggregation-induced luminescence
Authors of publication	Wei, Ruo-Hong; Chen, Jun-Feng; Feng, Jia-Qi; Hu, Jiong-Sheng; Cao, Deng-Ke
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	19
Pages of publication	14359
a	7.2652 ± 0.0006 Å
b	8.0985 ± 0.0007 Å
c	35.69 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2099.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219435.cif
180525	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219435.cif
130222	2015-01-30	cif/ Adding structures of 7219435, 7219436, 7219437 via cif-deposit CGI script.	7219435.cif