Crystallography Open Database

Information card for entry 4508408

Preview

Coordinates	4508408.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	anti-1d
Formula	C26 H26 O2
Calculated formula	C26 H26 O2
SMILES	[C@@]1(Cc2c(c3[C@@](Cc3c(c12)C)(Cc1ccccc1)O)C)(O)Cc1ccccc1
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	14.16 ± 0.005 Å
b	14.16 ± 0.005 Å
c	10.639 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2133.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71069 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.	4508408.cif
91433	2013-12-13	cif/ Adding structures of 4508408 via cif-deposit CGI script.	4508408.cif