Crystallography Open Database

Information card for entry 7058956

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Structure parameters

Formula	C8 H9 Br I N O2
Calculated formula	C8 H9 Br I N O2
Title of publication	One-pot Synthesis of Benzotripyrrole Derivatives from 1H-pyrroles
Authors of publication	Pandeeti, Obaiah; Kumar, Sathish B.; Panda, Pradeepta
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	47
Pages of publication	18437 - 18441
a	9.9046 ± 0.0005 Å
b	8.2466 ± 0.0004 Å
c	14.0533 ± 0.0006 Å
α	90°
β	105.416 ± 0.001°
γ	90°
Cell volume	1106.56 ± 0.09 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7058956.cif
301442	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7058956.cif
220530	2019-10-30	cif/ Adding structures of 7058955, 7058956 via cif-deposit CGI script.	7058956.cif