Crystallography Open Database

Information card for entry 7111737

Preview

Coordinates	7111737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 N5 O9
Calculated formula	C35 H35 N5 O9
Title of publication	Nanotubular non-covalent macrocycle within non-covalent macrocycle assembly: (MeOH)12 encapsulated in a molecular clip cyclododecamer
Authors of publication	Cao, Li-Ping; Meng, Xiang-Gao; Ding, Jiao-Yang; Chen, Yun-Feng; Gao, Meng; Wu, Yan-Dong; Li, Yi-Tao; Wu, An-Xin; Isaacs, Lyle
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4508 - 4510
a	10.9776 ± 0.0009 Å
b	18.8944 ± 0.0016 Å
c	16.5449 ± 0.0014 Å
α	90°
β	106.843 ± 0.002°
γ	90°
Cell volume	3284.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111737.cif
96756	2014-01-29	cif/ Adding structures of 7111736, 7111737, 7111738 via cif-deposit CGI script.	7111737.cif