Crystallography Open Database

Information card for entry 4504980

Preview

Coordinates	4504980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H11 N O7 P2
Calculated formula	C2 H11 N O7 P2
SMILES	[NH2+](CP(=O)(O)[O-])CP(=O)(O)[O-].[OH3+]
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	7.4589 ± 0.0015 Å
b	8.1654 ± 0.0016 Å
c	13.538 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	824.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
210354 (current)	2018-09-02	cif/4/ Updating bibliography in entries 4504980-4504983, 4511547. Marking entry 4511547 as a duplicate of entry 4504982.	4504980.cif
179584	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 4/50/49.	4504980.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504980.cif
50090	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504980 via cif-deposit CGI script.	4504980.cif