Crystallography Open Database

Information card for entry 4503569

Preview

Coordinates	4503569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H63 N6 O19 P6
Calculated formula	C70 H63 N6 O19 P6
SMILES	P(=O)(O)(O)c1ccc(cc1)c1cc(cc(c1)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.P(=O)(O)(O)c1ccc(cc1)c1cc(cc(c1)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.CN(C)c1ccncc1.CN(c1ccncc1)C.CN(C)c1ccncc1.OC
Title of publication	1,3,5-Benzene-tri-p-phenylphosphonic Acid. A New Building Block in Supramolecular Chemistry
Authors of publication	Beckmann, Jens; Rüttinger, Roman; Schwich, Torsten
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3271
a	22.121 ± 0.005 Å
b	21.272 ± 0.005 Å
c	14.977 ± 0.005 Å
α	90 ± 0.005°
β	95.371 ± 0.005°
γ	90 ± 0.005°
Cell volume	7017 ± 3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503569.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503569.cif
41636	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503569 via cif-deposit CGI script.	4503569.cif