Crystallography Open Database

Information card for entry 7112004

7112003 << 7112004 >> 7112005

Preview

Coordinates	7112004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H122 N6 Na6 O84 P8 V10
Calculated formula	C55.9968 H31.9968 N6 Na6 O82 P8 V10
SMILES	c12ccc(cc1)C#Cc1ccc(P3(=O)O[V]45(OP6(=O)c7ccc(cc7)C#Cc7ccc(cc7)P7(=O)O[V]89(=O)[O]%10[V]%11%12(=O)[O]%13[V]%14%15(=O)[O]%11[V]%10(=O)(OP2(=O)O8)OP(=O)(c2ccc(cc2)C#Cc2ccc(P8(=O)O[V]%10%11(=O)[O]%16[V](O6)(OP(=O)(c6ccc(cc6)C#Cc6ccc(cc6)P(=O)(O[V]%13(=O)([O]9%12)O7)O%15)O%10)([O]4[V]4%16(=O)[O]%11[V](O8)(O3)([O]54)=O)=O)cc2)O%14)=O)cc1.O.O.O.O.[N-]=N#N.O.O.[Na+].O.O.[Na+]O.O.O.O.O.[Na+].O.O.O.O.O.O.O.[N-]=N#N.O.O.O.O.[Na+].O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O
Title of publication	Homologous size-extension of hybrid vanadate capsules - solid state structures, solution stability and surface deposition
Authors of publication	Mariyatra B. Mahimaidoss; Sergey A. Krasnikov; Lukas Reck; Camelia I. Onet; John M. Breen; Nianyong Zhu; Bartosz Marzec; Igor V. Shvets; Wolfgang Schmitt
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2265
a	12.4314 ± 0.0006 Å
b	12.4314 ± 0.0006 Å
c	43.467 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6717.4 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	128
Hermann-Mauguin space group symbol	P 4/m n c
Hall space group symbol	-P 4 2n
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2647
Weighted residual factors for all reflections included in the refinement	0.281
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112004.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112004.cif
103336	2014-02-28	cif/ Adding structures of 7112004, 7112005 via cif-deposit CGI script.	7112004.cif