Crystallography Open Database

Information card for entry 4500759

Preview

Structure parameters

Formula	C17 H16 N2 O5
Calculated formula	C17 H16 N2 O5
SMILES	C(=O)(N(c1ccc(cc1)C(=O)O)C)N(c1ccc(cc1)C(=O)O)C
Title of publication	U-Shaped Ureadicarboxylic Acid as a Versatile Folding Unit for Construction of Zigzag-type Architecture
Authors of publication	Hisamatsu, Shugo; Masu, Hyuma; Azumaya, Isao; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1453
a	7.068 ± 0.005 Å
b	8.481 ± 0.006 Å
c	14.32 ± 0.01 Å
α	84.287 ± 0.009°
β	78.229 ± 0.009°
γ	69.272 ± 0.008°
Cell volume	785.6 ± 1 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500759.cif
179538	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 4/50/07.	4500759.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500759.cif
34623	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500759, 4500760, 4500761, 4500762, 4500763 via cif-deposit CGI script.	4500759.cif