Crystallography Open Database

Information card for entry 7125693

Preview

Coordinates	7125693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H125 Cl3 N8 O12
Calculated formula	C88.9995 H124.999 Cl2.9985 N8 O12
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	16.3019 ± 0.0004 Å
b	56.2981 ± 0.0012 Å
c	19.6862 ± 0.0004 Å
α	90°
β	98.299 ± 0.002°
γ	90°
Cell volume	17878.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1437
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2818
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7125693.cif
245568	2019-12-25	cif/ Adding structures of 7125693, 7125694 via cif-deposit CGI script.	7125693.cif