Crystallography Open Database

Information card for entry 2102179

Preview

Coordinates	2102179.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H10 Cl2 O
Calculated formula	C15 H10 Cl2 O
SMILES	C#CC(O)(c1ccc(cc1)Cl)c1ccc(Cl)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	5.7082 ± 0.0001 Å
b	11.3645 ± 0.0002 Å
c	11.5167 ± 0.0001 Å
α	117.268 ± 0.001°
β	99.257 ± 0.001°
γ	96.726 ± 0.001°
Cell volume	639.735 ± 0.019 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	0.0431
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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