Crystallography Open Database

Information card for entry 8105937

Preview

Coordinates	8105937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 Br N O2
Calculated formula	C18 H10 Br N O2
SMILES	C1(=O)C(=Cn2c3c1cc(cc3cc2c1ccccc1)Br)C=O
Title of publication	Crystal structure of 8-bromo-6-oxo-2-phenyl-6H-pyrrolo[3,2,1-ij]quinoline-5-carbaldehyde, C18H11BrNO2
Authors of publication	Maluleka, Marole M.; Mphahlele, Malose J.; Onwu, Eugene E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1063 - 1065
a	20.745 ± 0.002 Å
b	6.7956 ± 0.0008 Å
c	20.47 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2885.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
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
278704 (current)	2022-10-21	cif/ Adding structures of 8105937 via cif-deposit CGI script.	8105937.cif