Crystallography Open Database

Information card for entry 4109105

Preview

Coordinates	4109105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 N9 O4
Calculated formula	C33 H29 N9 O4
SMILES	c1(C(=O)N(C)c2cccc(n2)N(C)C(=O)c2ncccc2)nc(ccc1)C(=O)N(C)c1cccc(n1)N(C)C(=O)c1ncccc1
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	37.074 ± 0.002 Å
b	9.0221 ± 0.0005 Å
c	9.3593 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3130.5 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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.	4109105.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109105.cif
57857	2012-05-22	cif/ Adding structures of 4109105 via cif-deposit CGI script.	4109105.cif