Crystallography Open Database

Information card for entry 7153652

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Structure parameters

Formula	C14 H14 Cl4 O
Calculated formula	C14 H14 Cl4 O
SMILES	Cl[C@@]12C(=C(Cl)[C@@](Cl)(CC1)[C@H]1[C@@H]2[C@@H]2CC[C@H]1[C@H]1O[C@@H]21)Cl
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	8.8558 ± 0.0002 Å
b	12.1899 ± 0.0003 Å
c	12.9536 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1398.36 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7153652.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.	7153652.cif
105757	2014-03-12	cif/ Adding structures of 7153651, 7153652, 7153653, 7153654, 7153655, 7153656, 7153657, 7153658, 7153659, 7153660 via cif-deposit CGI script.	7153652.cif