Crystallography Open Database

Information card for entry 4504735

Preview

Coordinates	4504735.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BPU
Formula	C11 H10 N4 O
Calculated formula	C11 H10 N4 O
SMILES	C(=O)(Nc1cnccc1)Nc1cnccc1
Title of publication	Anion Coordination in Metal−Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups
Authors of publication	Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav S.; Hay, Benjamin P.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	2
Pages of publication	555
a	13.8 ± 0.007 Å
b	6.999 ± 0.004 Å
c	9.992 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	965.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179582 (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 4/50/47.	4504735.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504735.cif
47503	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504735, 4504736, 4504737, 4504738, 4504739, 4504740, 4504741, 4504742, 4504743, 4504744, 4504745, 4504746 via cif-deposit CGI script.	4504735.cif