Crystallography Open Database

Information card for entry 7125694

Preview

Coordinates	7125694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137 H197 F12 N10 O20 P2
Calculated formula	C137 H178 F12 N10 O20 P2
Title of publication	Controlling the selective synthesis of [2]- and [3]rotaxanes by intermolecular steric hindrance between the macrocyclic hosts.
Authors of publication	Ye, Zecong; Wang, Jian; Kothapalli, Sudarshana Santhosh Kumar; Yang, Zhiyao; Chen, Lixi; Xu, Weitao; Cai, Yimin; Zhang, Tinghui; Xiao, Xin; Deng, Pengchi; Feng, Wen; Yuan, Lihua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	7
Pages of publication	1066 - 1069
a	14.0229 ± 0.0005 Å
b	16.6854 ± 0.0007 Å
c	17.42 ± 0.0005 Å
α	100.477 ± 0.003°
β	97.247 ± 0.003°
γ	114.357 ± 0.004°
Cell volume	3558 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 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	0.0889
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2131
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247607 (current)	2020-02-04	cif/ Updating files of 7125693, 7125694 Original log message: Adding full bibliography for 7125693--7125694.cif.	7125694.cif
245568	2019-12-25	cif/ Adding structures of 7125693, 7125694 via cif-deposit CGI script.	7125694.cif