Crystallography Open Database

Information card for entry 7111736

Preview

Coordinates	7111736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.16 H41.64 N5 O10.16
Calculated formula	C38 H37 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	9.9808 ± 0.0016 Å
b	12.1396 ± 0.0019 Å
c	32.044 ± 0.005 Å
α	90°
β	97.151 ± 0.003°
γ	90°
Cell volume	3852.3 ± 1.1 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7111736.cif
96756	2014-01-29	cif/ Adding structures of 7111736, 7111737, 7111738 via cif-deposit CGI script.	7111736.cif