Crystallography Open Database

Information card for entry 7039953

Preview

Coordinates	7039953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 O6 P2
Calculated formula	C10 H10 N2 O6 P2
SMILES	P(=O)([O-])(O)c1ccc(nc1)c1[nH+]cc(P(=O)(O)O)cc1
Title of publication	Functionalized phosphonates as building units for multi-dimensional homo- and heterometallic 3d-4f inorganic-organic hybrid-materials.
Authors of publication	Köhler, C; Rentschler, E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12854 - 12861
a	13.6133 ± 0.0009 Å
b	13.0066 ± 0.0008 Å
c	14.3436 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2539.7 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
186441 (current)	2016-09-10	cif/ Updating files of 7039946, 7039947, 7039948, 7039949, 7039950, 7039951, 7039952, 7039953 Original log message: Adding full bibliography for 7039946--7039953.cif.	7039953.cif
184546	2016-07-20	cif/ Adding structures of 7039946, 7039947, 7039948, 7039949, 7039950, 7039951, 7039952, 7039953 via cif-deposit CGI script.	7039953.cif