Crystallography Open Database

Information card for entry 7233737

Preview

Coordinates	7233737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Mn Mo6 N6 O28
Calculated formula	C56 H56 Mn Mo6 N6 O28
SMILES	[Mn]12345[O]67[Mo]89([O]%105[Mo]5([O]%114[Mo]4([O]%123[Mo]3([O]2([Mo]2([O]1([Mo]6(O8)(=O)(=O)O2)CC(C%10)(C%12)NC(=O)CCN1c2ccccc2C([C@]21C=Nc1c6ccccc6ccc1O2)(C)C)(=O)(=O)O3)CC(C7)(C%11)NC(=O)CCN1c2ccccc2C([C@@]21C=Nc1c3ccccc3ccc1O2)(C)C)(=O)(=O)O4)(=O)(=O)O5)(O9)(=O)=O)(=O)=O
Title of publication	Design and optical investigations of a spironaphthoxazine/polyoxometalate/spiropyran triad
Authors of publication	Ali Saad; Olivier Oms; Jerome Marrot; Anne Dolbecq; Khadija Hakouk; Houda El Bekkachi; Stephane Jobic; Philippe Deniard; Remi Dessapt; Damien Garrot; Kamel Boukheddaden; Rongji Liu; Guangjin Zhang; Bineta Keita; Pierre Mialane
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	4748 - 4758
a	34.7751 ± 0.0015 Å
b	23.3403 ± 0.001 Å
c	33.6814 ± 0.0014 Å
α	90°
β	103.352 ± 0.002°
γ	90°
Cell volume	26599 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.296
Weighted residual factors for all reflections included in the refinement	0.3079
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
218125 (current)	2019-09-10	cif/ Adding structures of 7233737 via cif-deposit CGI script.	7233737.cif