Crystallography Open Database

Information card for entry 4338981

Preview

Coordinates	4338981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 O7
Calculated formula	C25 H20 O7
SMILES	Oc1ccccc1C(=O)/C=C(\O)c1cccc(c1OC)C(=C\C(=O)c1ccccc1O)\O
Title of publication	Molecules composed of two weakly magnetically coupled [MnIII4] clusters.
Authors of publication	Sañudo, E Carolina; Cauchy, Thomas; Ruiz, Eliseo; Laye, Rebecca H.; Roubeau, Olivier; Teat, Simon J.; Aromí, Guillem
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9045 - 9047
a	7.2156 ± 0.0006 Å
b	15.7051 ± 0.0014 Å
c	18.6098 ± 0.0016 Å
α	71.677 ± 0.002°
β	85.469 ± 0.002°
γ	85.651 ± 0.002°
Cell volume	1992.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179492 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/89.	4338981.cif
117039	2014-06-14	cif/ Adding structures of 4338981 via cif-deposit CGI script.	4338981.cif