Crystallography Open Database

Information card for entry 2022274

2022273 << 2022274 >> 2022275

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Structure parameters

Common name	Mo6O19.H2TCPP.5H2O
Chemical name	5,10,15,20-Tetrakis(4-carboxyphenyl)-21<i>H</i>,22<i>H</i>,23<i>H</i>, \24<i>H</i>-porphine(2+) hexamolybdate(VI) pentahydrate
Formula	C48 H42 Mo6 N4 O32
Calculated formula	C48 H41 Mo6 N4 O32
SMILES	O=C(O)c1ccc(C2=c3ccc([nH+]3)C(=c3ccc(=C(c4[nH+]c(=C(c5[nH]c2cc5)c2ccc(C(=O)O)cc2)cc4)c2ccc(C(=O)O)cc2)[nH]3)c2ccc(C(=O)O)cc2)cc1.O=[Mo]1234O[Mo]567(=O)O[Mo]89(O[Mo]%10%11(O[Mo]%12(=O)(O1)(O5)[O]268%10[Mo](=O)(O7)(O%12)(O9)O%11)(O3)=O)(O4)=O.O.O.O.O.O
Title of publication	Crystal structure and photophysical properties of a novel polyoxomolybdate porphyrin
Authors of publication	Chen, Wen-Tong
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	12
a	19.3159 ± 0.0008 Å
b	15.0183 ± 0.0005 Å
c	19.6537 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5701.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.2046
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
259057 (current)	2020-11-10	cif/ hkl/ Adding structures of 2022274 via cif-deposit CGI script.	2022274.cif 2022274.hkl