Crystallography Open Database

Information card for entry 4104443

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Structure parameters

Formula	C16 H18 O6
Calculated formula	C16 H18 O6
SMILES	c1(cc(ccc1)/C=C/C(=O)O)/C=C/C(=O)O.C1OCCOC1
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	4.0165 ± 0.0002 Å
b	29.8961 ± 0.0012 Å
c	6.2402 ± 0.0003 Å
α	90°
β	90.084 ± 0.004°
γ	90°
Cell volume	749.31 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0654
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104443.cif
178790	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.	4104443.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104443.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104443.cif
29467	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104443 via cif-deposit CGI script.	4104443.cif