Crystallography Open Database

Information card for entry 7116890

Preview

Coordinates	7116890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 Br N2 S
Calculated formula	C29 H23 Br N2 S
SMILES	Brc1sc(c2nc3c(n2c2ccc(cc2)C(C)(C)C)c2c(cccc2)c2c3cccc2)cc1
Title of publication	A Br-substituted phenanthroimidazole derivative with aggregation induced emission from intermolecular halogen-hydrogen interactions
Authors of publication	Ying Zhang; Jun-Hao Wang; Ji Zheng; Dan Li
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6350
a	9.2263 ± 0.0007 Å
b	11.3952 ± 0.0005 Å
c	12.1843 ± 0.0009 Å
α	99.988 ± 0.005°
β	101.997 ± 0.006°
γ	95.944 ± 0.005°
Cell volume	1221.01 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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