Crystallography Open Database

Information card for entry 1572295

Preview

Coordinates	1572295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N O6 P3
Calculated formula	C21 H24 N O6 P3
SMILES	N(CP(=O)(O)c1ccccc1)(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1
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	18.2554 ± 0.0005 Å
b	18.2554 ± 0.0005 Å
c	11.4177 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3295.28 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1572295.cif