Crystallography Open Database

Information card for entry 1548591

Preview

Coordinates	1548591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 B O
Calculated formula	C25 H27 B O
SMILES	[B]1([O]=Cc2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	8.488 ± 0.0006 Å
b	10.8609 ± 0.0007 Å
c	12.4693 ± 0.0009 Å
α	97.707 ± 0.002°
β	98.593 ± 0.002°
γ	105.796 ± 0.002°
Cell volume	1075.07 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	1548591.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1548591.cif
204731	2018-01-05	cif/ Adding structures of 1548590, 1548591, 1548592, 1548593 via cif-deposit CGI script.	1548591.cif