Crystallography Open Database

Information card for entry 4509829

Preview

Coordinates	4509829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H26.5 N O8
Calculated formula	C24.5 H25 N0.5 O8
Title of publication	Generation of Square-Shaped Cyclic Dimers vs Zigzag Hydrogen-Bonding Networks and Pseudoconformational Polymorphism of Tethered Benzoic Acids
Authors of publication	Kohmoto, Shigeo; Kuroda, Yu; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5017
a	5.2438 ± 0.0006 Å
b	12.4009 ± 0.0014 Å
c	17.4032 ± 0.0019 Å
α	79.855 ± 0.001°
β	89.499 ± 0.001°
γ	89.383 ± 0.002°
Cell volume	1113.9 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.074
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509829.cif
97514	2014-01-29	cif/ Adding structures of 4509826, 4509827, 4509828, 4509829, 4509830 via cif-deposit CGI script.	4509829.cif