Crystallography Open Database

Information card for entry 4104440

Preview

Coordinates	4104440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O4
Calculated formula	C12 H10 O4
SMILES	O=C(/C=C/c1cc(ccc1)/C=C/C(=O)O)O
Title of publication	Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the π-π Interactions
Authors of publication	Shi-Yao Yang; Panče Naumov; Shunichi Fukuzumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7247 - 7249
a	3.876 ± 0.0016 Å
b	22.776 ± 0.01 Å
c	5.892 ± 0.003 Å
α	90°
β	91.571 ± 0.007°
γ	90°
Cell volume	519.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178790 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104440.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104440.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104440.cif
29464	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104440 via cif-deposit CGI script.	4104440.cif