Crystallography Open Database

Information card for entry 4513551

Preview

Coordinates	4513551.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPPA
Formula	C105 H24 O32 P4
Calculated formula	C25 H24 O12 P4
SMILES	C(c1ccc(P(=O)(O)O)cc1)(c1ccc(P(=O)(O)O)cc1)(c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
Title of publication	Tetrahedral Tetraphosphonic Acids. New Building Blocks in Supramolecular Chemistry
Authors of publication	Schütrumpf, Alexandra; Kirpi, Erdoğan; Bulut, Aysun; Morel, Flavien L.; Ranocchiari, Marco; Lork, Enno; Zorlu, Yunus; Grabowsky, Simon; Yücesan, Gündoğ; Beckmann, Jens
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4925
a	13.197 ± 0.003 Å
b	13.197 ± 0.003 Å
c	7.5613 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1316.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
170043 (current)	2015-11-06	cif/ Updating files of 4513551, 4513552, 4513553 Original log message: Adding full bibliography for 4513551--4513553.cif.	4513551.cif
153790	2015-08-30	cif/ Adding structures of 4513551, 4513552, 4513553 via cif-deposit CGI script.	4513551.cif