Crystallography Open Database

Information card for entry 1564344

Preview

Coordinates	1564344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H25 Br Cu N3 O7
Calculated formula	C36 H25 Br Cu N3 O7
Title of publication	Crystalline sponge X-ray analysis coupled with supercritical fluid chromatography: a novel analytical platform for the rapid separation, isolation, and characterization of analytes.
Authors of publication	Taniguchi, Yoshimasa; Miwa, Mayuka; Kitada, Naoki
Journal of publication	The Analyst
Year of publication	2021
Journal volume	146
Journal issue	17
Pages of publication	5230 - 5235
a	30.0915 ± 0.001 Å
b	7.7107 ± 0.0001 Å
c	32.6089 ± 0.0011 Å
α	90°
β	117.332 ± 0.004°
γ	90°
Cell volume	6721.5 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2361
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
268490 (current)	2021-09-06	cif/ Updating files of 1564341, 1564342, 1564343, 1564344, 1564345, 1564346, 1564347, 1564348, 1564349, 1564350, 1564351, 1564352, 1564353, 1564354 Original log message: Adding full bibliography for 1564341--1564354.cif.	1564344.cif
268048	2021-08-13	cif/ Adding structures of 1564341, 1564342, 1564343, 1564344, 1564345, 1564346, 1564347, 1564348, 1564349, 1564350, 1564351, 1564352, 1564353, 1564354 via cif-deposit CGI script.	1564344.cif