Crystallography Open Database

Information card for entry 1572296

Preview

Coordinates	1572296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N O6 P3 Si3
Calculated formula	C30 H48 N O6 P3 Si3
SMILES	C(N(C[P@](=O)(c1ccccc1)O[Si](C)(C)C)C[P@](=O)(c1ccccc1)O[Si](C)(C)C)[P@](=O)(c1ccccc1)O[Si](C)(C)C.O([P@@](=O)(CN(C[P@](=O)(O[Si](C)(C)C)c1ccccc1)C[P@](=O)(O[Si](C)(C)C)c1ccccc1)c1ccccc1)[Si](C)(C)C
Title of publication	Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers
Authors of publication	Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg
Journal of publication	Crystals
Year of publication	2024
Journal volume	14
Journal issue	7
Pages of publication	662
a	12.1818 ± 0.0003 Å
b	12.1818 ± 0.0003 Å
c	92.431 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	11878.8 ± 0.6 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
293967 (current)	2024-08-06	cif/ Adding structures of 1572294, 1572295, 1572296 via cif-deposit CGI script.	1572296.cif