Crystallography Open Database

Information card for entry 7128408

Preview

Coordinates	7128408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Cl3 O2
Calculated formula	C13 H7 Cl3 O2
SMILES	Clc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1
Title of publication	Reply to the 'Comment on "Trimorphs of 4-bromophenyl 4-bromobenzoate. Elastic, brittle, plastic"' by J. J. Whittaker, A. J. Brock, A. Grosjean, M. C. Pfrunder, J. C. McMurtrie and J. K. Clegg, <i>Chem. Commun.</i>, 2021, <b>57</b>, DOI: 10.1039/D0CC07668F.
Authors of publication	Saha, Subhankar; Desiraju, Gautam R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4976 - 4978
a	3.927 ± 0.004 Å
b	11.665 ± 0.012 Å
c	27.84 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	1275 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0726
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
265777 (current)	2021-06-04	cif/ Adding structures of 7128408 via cif-deposit CGI script.	7128408.cif