Crystallography Open Database

Information card for entry 1548592

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Structure parameters

Formula	C27 H32 B N O
Calculated formula	C27 H32 B N O
SMILES	B(c1c(C=O)cc(N(C)C)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
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	12.3452 ± 0.0006 Å
b	9.0371 ± 0.0005 Å
c	20.4924 ± 0.001 Å
α	90°
β	91.199 ± 0.002°
γ	90°
Cell volume	2285.7 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548592.cif
228782	2019-11-17	cif/ Updating files of 1548590, 1548591, 1548592, 1548593 Original log message: Adding full bibliography for 1548590--1548593.cif.	1548592.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1548592.cif
204731	2018-01-05	cif/ Adding structures of 1548590, 1548591, 1548592, 1548593 via cif-deposit CGI script.	1548592.cif