Crystallography Open Database

Information card for entry 4508409

Preview

Coordinates	4508409.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	syn-1a
Formula	C10 H8 Br2 O2
Calculated formula	C10 H8 Br2 O2
SMILES	Brc1c2c(c(Br)c3c1C[C@@H]3O)C[C@@H]2O.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	14.727 ± 0.003 Å
b	8.144 ± 0.0006 Å
c	16.355 ± 0.003 Å
α	90°
β	92.46 ± 0.03°
γ	90°
Cell volume	1959.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4508409.cif
91435	2013-12-13	cif/ Adding structures of 4508409 via cif-deposit CGI script.	4508409.cif