Crystallography Open Database

Information card for entry 4508405

Preview

Coordinates	4508405.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	anti-1a
Formula	C10 H8 Br2 O2
Calculated formula	C10 H8 Br2 O2
SMILES	Brc1c2c(c(Br)c3c1C[C@@H]3O)C[C@H]2O
Title of publication	Self-Assembly of Conformationally Rigid Dialcohols (Bis-Benzocyclobutenols): Supramolecular Cyclophanes and Arrays
Authors of publication	Bajpai, Alankriti; Venkatakrishnan, Parthasarathy; Mandal, Susovan; Samanta, Subhas; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	4714
a	7.398 ± 0.005 Å
b	8.098 ± 0.002 Å
c	16.35 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	979.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0738
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179620 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/84.	4508405.cif
91427	2013-12-13	cif/ Adding structures of 4508405 via cif-deposit CGI script.	4508405.cif