Crystallography Open Database

Information card for entry 4508212

Preview

Coordinates	4508212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O6 P2
Calculated formula	C12 H14 O6 P2
SMILES	c1c(c2c(c(ccc2)CP(=O)(O)O)cc1)CP(=O)(O)O
Title of publication	Chains, Layers, Channels, and More: Supramolecular Chemistry of Potent Diphosphonic Tectons with Tuned Flexibility. The Generation of Pseudopolymorphs, Polymorphs, and Adducts
Authors of publication	Białek, Michał J.; Zaręba, Jan K.; Janczak, Jan; Zoń, Jerzy
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4039
a	9.613 ± 0.002 Å
b	8.24 ± 0.002 Å
c	9.227 ± 0.003 Å
α	90°
β	111.83 ± 0.01°
γ	90°
Cell volume	678.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.1491
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179618 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82.	4508212.cif
88943	2013-10-09	cif/ Adding structures of 4508210, 4508211, 4508212, 4508213, 4508214, 4508215, 4508216, 4508217, 4508218, 4508219, 4508220, 4508221 via cif-deposit CGI script.	4508212.cif