Crystallography Open Database

Information card for entry 4504981

Preview

Coordinates	4504981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H42 N4 O13 P2
Calculated formula	C14 H42 N4 O13 P2
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	9.447 ± 0.006 Å
b	18.891 ± 0.011 Å
c	13.612 ± 0.008 Å
α	90°
β	90.388 ± 0.009°
γ	90°
Cell volume	2429 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4504981.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.	4504981.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504981.cif
50091	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504981 via cif-deposit CGI script.	4504981.cif