Crystallography Open Database

Information card for entry 4511547

Preview

Coordinates	4511547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H26 N4 O12 P4
Calculated formula	C14 H26 N4 O12 P4
SMILES	P(=O)(O)([O-])C[NH2+]CP(=O)(O)[O-].P(=O)([O-])(O)C[NH2+]CP(=O)([O-])O.[nH+]1c(cccc1)c1[nH+]cccc1
Title of publication	Crystal Engineered Acid‒Base Complexes with 2D and 3D Hydrogen Bonding Systems Using a Bisphosphonic Acid as the Building Block
Authors of publication	Kong, Deyuan; McBee, Jennifer L.; Clearfield, Abraham
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	643 - 649
a	10.8497 ± 0.0008 Å
b	12.8209 ± 0.001 Å
c	17.2248 ± 0.0014 Å
α	105.195 ± 0.001°
β	90.871 ± 0.001°
γ	98.22 ± 0.001°
Cell volume	2285 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4504982
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210354 (current)	2018-09-02	cif/4/ Updating bibliography in entries 4504980-4504983, 4511547. Marking entry 4511547 as a duplicate of entry 4504982.	4511547.cif
179662	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511547.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4511547.cif
119733	2014-07-08	cif/ Adding structures of 4511547 via cif-deposit CGI script.	4511547.cif