Crystallography Open Database

Information card for entry 4513553

Preview

Coordinates	4513553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H72 O12 P4 Si
Calculated formula	C48 H72 O12 P4 Si
SMILES	P(=O)(OC(C)C)(OC(C)C)c1ccc([Si](c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)(c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)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	17.481 ± 0.003 Å
b	17.584 ± 0.007 Å
c	19.029 ± 0.003 Å
α	90°
β	113.18 ± 0.01°
γ	90°
Cell volume	5377 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2443
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4513553.cif
153790	2015-08-30	cif/ Adding structures of 4513551, 4513552, 4513553 via cif-deposit CGI script.	4513553.cif