Crystallography Open Database

Information card for entry 7112285

Preview

Coordinates	7112285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H50 Br0.5 Cl N0.5 O5
Calculated formula	C35.5 H50 Br0.5 Cl N0.5 O5
Title of publication	Novel binding regioselectivity in the interpenetration of a non-symmetric axle into a non-symmetric pillar[5]arene wheel.
Authors of publication	Shu, Xiaoyan; Chen, Wei; Hou, Dabin; Meng, Qingbin; Zheng, Renlin; Li, Chunju
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	50
Journal issue	37
Pages of publication	4820 - 4823
a	11.901 ± 0.003 Å
b	15.078 ± 0.003 Å
c	20.832 ± 0.005 Å
α	85.587 ± 0.004°
β	87.401 ± 0.004°
γ	70.094 ± 0.004°
Cell volume	3503.7 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2949
Weighted residual factors for all reflections included in the refinement	0.3348
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112285.cif
109389	2014-04-11	cif/ Adding structures of 7112285 via cif-deposit CGI script.	7112285.cif