Crystallography Open Database

Information card for entry 7222126

Preview

Coordinates	7222126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Mo6 N6 O21
Calculated formula	C44 H44 Mo6 N6 O21
SMILES	C1(c2ccccc2N(C21C=Nc1c(O2)ccc2[n+](cccc12)C)C)(C)C.O=[Mo]123O[Mo]45(O[Mo]67(O[Mo]8(O1)(O[Mo](O[Mo](O6)(=O)(O8)O5)(O7)(O3)=O)(O4)=O)(O2)=O)=O.C1(c2ccccc2N(C21C=Nc1c(ccc3[n+](cccc13)C)O2)C)(C)C
Title of publication	Influence of Electronic vs. Steric Factors on the Solid-State Photochromic Performances of New Polyoxometalate/Spirooxazine and Spiropyran Hybrid Materials
Authors of publication	Menet, Clotilde; Brault, Hélène Serier; OMS, OLIVIER; DOLBECQ, Anne; Marrot, Jérôme; Saad, Ali; Mialane, Pierre; Jobic, Stéphane; Deniard, Philippe; Dessapt, Rémi
Journal of publication	RSC Adv.
Year of publication	2015
a	14.3898 ± 0.0006 Å
b	12.7305 ± 0.0005 Å
c	14.4617 ± 0.0007 Å
α	90°
β	111.279 ± 0.002°
γ	90°
Cell volume	2468.62 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
156316 (current)	2015-09-15	cif/ Adding structures of 7222126, 7222127, 7222128 via cif-deposit CGI script.	7222126.cif