Crystallography Open Database

Information card for entry 2102180

Preview

Coordinates	2102180.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H10 Cl2 O
Calculated formula	C15 H10 Cl2 O
SMILES	C#CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
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	5.728 ± 0.0001 Å
b	11.362 ± 0.0002 Å
c	11.521 ± 0.0001 Å
α	117.24 ± 0.001°
β	99.25 ± 0.001°
γ	96.86 ± 0.001°
Cell volume	641.866 ± 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	0.0668
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	5.444
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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