Crystallography Open Database

Information card for entry 4109106

Preview

Coordinates	4109106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 Cl2 N9 O12
Calculated formula	C33 H31 Cl2 N9 O12
Title of publication	Acid-Induced Molecular Folding and Unfolding of N-Methyl Aromatic Amide Bearing 2,6-Disubstituted Pyridines
Authors of publication	Iwao Okamoto; Mayumi Nabeta; Yasuko Hayakawa; Nobuyoshi Morita; Tetsuya Takeya; Hyuma Masu; Isao Azumaya; Osamu Tamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1892 - 1893
a	26.4 ± 0.02 Å
b	9.105 ± 0.008 Å
c	16.398 ± 0.015 Å
α	90°
β	115.715 ± 0.01°
γ	90°
Cell volume	3551 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1766
Residual factor for significantly intense reflections	0.1345
Weighted residual factors for significantly intense reflections	0.347
Weighted residual factors for all reflections included in the refinement	0.3668
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109106.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109106.cif
57858	2012-05-22	cif/ Adding structures of 4109106 via cif-deposit CGI script.	4109106.cif