Crystallography Open Database

Information card for entry 2108158

Preview

Coordinates	2108158.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phosphoric acid
Chemical name	Phosphoric acid
Formula	H3 O4 P
Calculated formula	H3 O4 P
SMILES	P(=O)(O)(O)O
Title of publication	A new high-pressure polymorph of phosphoric acid
Authors of publication	Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	1068 - 1074
a	5.707 ± 0.002 Å
b	4.82 ± 0.002 Å
c	11.436 ± 0.002 Å
α	90°
β	94.75 ± 0.05°
γ	90°
Cell volume	313.5 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Cell measurement pressure	0.5 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.2169
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
205692 (current)	2018-01-26	cif/ Adding structures of 2108158, 2108159, 2108160, 2108161, 2108162, 2108163, 2108164, 2108165, 2108166, 2108167, 2108168, 2108169, 2108170, 2108171, 2108172, 2108173, 2108174, 2108175, 2108176, 2108177, 2108178, 2108179, 2108180, 2108181, 2108182, 2108183, 2108184, 2108185, 2108186 via cif-deposit CGI script.	2108158.cif