Crystallography Open Database

Information card for entry 4508413

Preview

Coordinates	4508413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 O10
Calculated formula	C38 H44 O10
Title of publication	Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid: Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular Isomerism
Authors of publication	Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	4721
a	27.09 ± 0.003 Å
b	9.0376 ± 0.0009 Å
c	31.579 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7731.4 ± 1.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2235
Residual factor for significantly intense reflections	0.1222
Weighted residual factors for significantly intense reflections	0.2899
Weighted residual factors for all reflections included in the refinement	0.3324
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	Yes
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.	4508413.cif
91443	2013-12-13	cif/ Adding structures of 4508413 via cif-deposit CGI script.	4508413.cif