Crystallography Open Database

Information card for entry 1545139

Preview

Coordinates	1545139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H24.5 Cl0.5 F15 N4 O
Calculated formula	C52 H23.5 Cl0.5 F15 N4 O
Title of publication	Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable Properties.
Authors of publication	Kong, Jiahui; Shao, Jiewei; Li, Chengjie; Qi, Dongdong; Li, Minzhi; Liang, Xu; Zhu, Weihua; Jiang, Jianzhuang; Xie, Yongshu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	650 - 653
a	12.5205 ± 0.0012 Å
b	14.7808 ± 0.0013 Å
c	15.1296 ± 0.0014 Å
α	111.361 ± 0.003°
β	106.737 ± 0.002°
γ	99.702 ± 0.001°
Cell volume	2376.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1591
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2659
Weighted residual factors for all reflections included in the refinement	0.3166
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191389 (current)	2017-02-04	cif/ Updating files of 1545137, 1545138, 1545139 Original log message: Adding full bibliography for 1545137--1545139.cif.	1545139.cif
190855	2017-01-24	cif/ Adding structures of 1545139 via cif-deposit CGI script.	1545139.cif