Crystallography Open Database

Information card for entry 1548590

Preview

Coordinates	1548590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 B N O
Calculated formula	C39 H42 B N O
SMILES	[O]1[B](c2c(C=1)cc(cc2)c1ccc(N(C)C)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.c1ccccc1
Title of publication	A simple multi-responsive system based on aldehyde functionalized amino-boranes.
Authors of publication	Shi, Yong-Gang; Wang, Jun-Wei; Li, Haijun; Hu, Guo-Fei; Li, Xue; Mellerup, Soren K.; Wang, Nan; Peng, Tai; Wang, Suning
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1902 - 1911
a	38.4003 ± 0.0015 Å
b	9.7146 ± 0.0004 Å
c	18.3058 ± 0.0008 Å
α	90°
β	114.338 ± 0.002°
γ	90°
Cell volume	6222 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228782 (current)	2019-11-17	cif/ Updating files of 1548590, 1548591, 1548592, 1548593 Original log message: Adding full bibliography for 1548590--1548593.cif.	1548590.cif
204731	2018-01-05	cif/ Adding structures of 1548590, 1548591, 1548592, 1548593 via cif-deposit CGI script.	1548590.cif