Crystallography Open Database

Information card for entry 8104640

Preview

Coordinates	8104640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Br N3
Calculated formula	C10 H8 Br N3
SMILES	Brc1cccc(c1)c1nc(ncc1)N
Title of publication	The crystal structure of 4-(3-bromophenyl)pyrimidin-2-amine, C10H8BrN3
Authors of publication	Khan, Arshad; Usman, Rabia; Khan, Amjad; Refat, Moamen S.; Alosaimi, Abeer M.; Bakare, Safyah B.; Alghamdi, Mohammed T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	975 - 976
a	7.214 ± 0.003 Å
b	12.735 ± 0.006 Å
c	21.305 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1957.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.882
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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