Crystallography Open Database

Information card for entry 1544385

Preview

Coordinates	1544385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114.7 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6
Calculated formula	C114.69 H129.66 Br0.465 Cl3.141 I12 N24 O0.93 Zn6
Title of publication	Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method
Authors of publication	Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1547
a	35.1845 ± 0.0011 Å
b	14.8561 ± 0.0002 Å
c	31.0855 ± 0.0008 Å
α	90°
β	101.739 ± 0.003°
γ	90°
Cell volume	15908.7 ± 0.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1894
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
191509 (current)	2017-02-04	cif/ Updating files of 1544385, 1544386 Original log message: Adding full bibliography for 1544385--1544386.cif.	1544385.cif
187639	2016-10-28	cif/ Adding structures of 1544385, 1544386 via cif-deposit CGI script.	1544385.cif