Crystallography Open Database

Information card for entry 1508258

Preview

Coordinates	1508258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O6
Calculated formula	C14 H14 O6
Title of publication	C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.
Authors of publication	Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.
Journal of publication	The journal of physical chemistry. A
Year of publication	2012
Journal volume	116
Journal issue	29
Pages of publication	7718 - 7725
a	6.749 ± 0.0007 Å
b	26.529 ± 0.003 Å
c	15.082 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2700.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1508258.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508258.cif
66246	2012-09-09	cif/ Adding structures of 1508258 via cif-deposit CGI script.	1508258.cif