Crystallography Open Database

Information card for entry 2102181

Preview

Coordinates	2102181.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H10 Br2 O
Calculated formula	C15 H10 Br2 O
SMILES	Brc1ccc(C(O)(c2ccc(Br)cc2)C#C)cc1
Title of publication	Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds
Authors of publication	Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	1071 - 1079
a	5.7906 ± 0.0012 Å
b	11.325 ± 0.002 Å
c	11.907 ± 0.002 Å
α	115.67 ± 0.03°
β	99.43 ± 0.03°
γ	97.91 ± 0.03°
Cell volume	674.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.