Crystallography Open Database

Information card for entry 7233736

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Coordinates	7233736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H54 Mn Mo6 N6 O30
Calculated formula	C53 H54 Mn Mo6 N6 O30
SMILES	[Mo]123(=O)(=O)O[Mo]45([O]63[Mn]3789[O]%102[Mo]2(O1)(O[Mo]1%11(O[Mo]%12%13(O[Mo](O4)([O]53CC(C%10)(C[O]81%13)NC(=O)CCN1c3ccccc3C([C@@]31Oc1ccc(cc1C=C3)N(=O)=O)(C)C)(=O)(=O)[O]7%12CC(C[O]92%11)(C6)NC(=O)CCN1c2ccccc2C([C@]21Oc1ccc3ccccc3c1N=C2)(C)C)(=O)=O)(=O)=O)(=O)=O)(=O)=O.[Mo]123(=O)(=O)O[Mo]45([O]63[Mn]3789[O]%102[Mo]2(O1)(O[Mo]1%11(O[Mo]%12%13(O[Mo](O4)([O]53CC(C%10)(C[O]81%13)NC(=O)CCN1c3ccccc3C([C@]31Oc1ccc(cc1C=C3)N(=O)=O)(C)C)(=O)(=O)[O]7%12CC(C[O]92%11)(C6)NC(=O)CCN1c2ccccc2C([C@@]21Oc1ccc3ccccc3c1N=C2)(C)C)(=O)=O)(=O)=O)(=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	34.953 ± 0.002 Å
b	23.0357 ± 0.0014 Å
c	33.652 ± 0.002 Å
α	90°
β	104.105 ± 0.003°
γ	90°
Cell volume	26279 ± 3 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 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	0.1764
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2537
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
218124 (current)	2019-09-10	cif/ Adding structures of 7233736 via cif-deposit CGI script.	7233736.cif