Crystallography Open Database

Information card for entry 7111458

Preview

Coordinates	7111458.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexa-O-benzoyl-myo-inositol
Chemical name	Hexa-O-benzoyl-myo-inositol
Formula	C49.75 H40 Cl3.5 O12.25
Calculated formula	C49.75 H39.5 Cl3.5 O12.25
Title of publication	Capturing a metastable chiral polymorph of an achiral molecule?hexa-O-benzoyl-myo-inositol
Authors of publication	Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	22
Pages of publication	2530 - 2531
a	13.961 ± 0.002 Å
b	14.214 ± 0.002 Å
c	15.134 ± 0.002 Å
α	104.827 ± 0.002°
β	101.516 ± 0.002°
γ	117.97 ± 0.002°
Cell volume	2377.6 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111458.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7111458.cif
96518	2014-01-29	cif/ Adding structures of 7111456, 7111457, 7111458 via cif-deposit CGI script.	7111458.cif