Crystallography Open Database

Information card for entry 7153656

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Structure parameters

Formula	C14 H18 Br2
Calculated formula	C14 H18 Br2
SMILES	Br[C@H]1[C@@H]2[C@H]3[C@@H](Br)[C@@H]4CC[C@H]3[C@H]3[C@@H]4[C@@H]2CC[C@@H]13.Br[C@@H]1[C@H]2[C@@H]3[C@H](Br)[C@H]4CC[C@@H]3[C@@H]3[C@H]4[C@H]2CC[C@H]13
Title of publication	A step toward polytwistane: synthesis and characterization of C2-symmetric tritwistane.
Authors of publication	Olbrich, Martin; Mayer, Peter; Trauner, Dirk
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	1
Pages of publication	108 - 112
a	13.033 ± 0.001 Å
b	7.7467 ± 0.0006 Å
c	12.4282 ± 0.0009 Å
α	90°
β	101.998 ± 0.007°
γ	90°
Cell volume	1227.37 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153656.cif
180322	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36.	7153656.cif
105757	2014-03-12	cif/ Adding structures of 7153651, 7153652, 7153653, 7153654, 7153655, 7153656, 7153657, 7153658, 7153659, 7153660 via cif-deposit CGI script.	7153656.cif