Crystallography Open Database

Information card for entry 1549877

Preview

Coordinates	1549877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H37 Cl4 N6 O1.5
Calculated formula	C44.0001 H37.0002 Cl4 N6 O1.5
Title of publication	Rational synthesis of benzimidazole[3]arenes by Cu<sup>II</sup>-catalyzed post-macrocyclization transformation.
Authors of publication	Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	7614 - 7619
a	16.521 ± 0.0005 Å
b	16.521 ± 0.0005 Å
c	49.1998 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	11629.6 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228703 (current)	2019-11-17	cif/ Updating files of 1549877, 1549878, 1549879 Original log message: Adding full bibliography for 1549877--1549879.cif.	1549877.cif
210468	2018-09-06	cif/ Adding structures of 1549877, 1549878, 1549879 via cif-deposit CGI script.	1549877.cif