Crystallography Open Database

Information card for entry 4513552

Preview

Structure parameters

Formula	C32 H48 O16 P4 Si
Calculated formula	C32 H48 O16 P4 Si
SMILES	C(C)O.O=P(O)(c1ccc(cc1)[Si](c1ccc(P(=O)(O)O)cc1)(c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1)O.C(C)O.C(C)O.C(C)O
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	17.265 ± 0.002 Å
b	17.265 ± 0.002 Å
c	7.181 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2140.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513552.cif
170043	2015-11-06	cif/ Updating files of 4513551, 4513552, 4513553 Original log message: Adding full bibliography for 4513551--4513553.cif.	4513552.cif
153790	2015-08-30	cif/ Adding structures of 4513551, 4513552, 4513553 via cif-deposit CGI script.	4513552.cif