Crystallography Open Database

Information card for entry 4508410

Preview

Coordinates	4508410.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	syn-2a
Formula	C10 H8 Br2 O2
Calculated formula	C10 H8 Br2 O2
SMILES	Brc1c2c(c(Br)c3c1[C@@H](O)C3)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	11.427 ± 0.003 Å
b	15.005 ± 0.006 Å
c	12.378 ± 0.003 Å
α	90°
β	95.86 ± 0.02°
γ	90°
Cell volume	2111.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2883
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4508410.cif
91437	2013-12-13	cif/ Adding structures of 4508410 via cif-deposit CGI script.	4508410.cif