Crystallography Open Database

Information card for entry 8106587

Preview

Coordinates	8106587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Br N2 O
Calculated formula	C9 H7 Br N2 O
SMILES	Brc1cc(c(O)cc1)c1n[nH]cc1
Title of publication	Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O
Authors of publication	Jaćimović, Željko K.; Kosović, Milica; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kastratović, Vlatko
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	507 - 509
a	16.255 ± 0.003 Å
b	4.4119 ± 0.0009 Å
c	25.923 ± 0.005 Å
α	90°
β	107.99 ± 0.03°
γ	90°
Cell volume	1768.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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