Crystallography Open Database

Information card for entry 1544804

Preview

Coordinates	1544804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39.5 B F3.5 N5 O3 S
Calculated formula	C31 H39.5 B F3.5 N5 O3 S
Title of publication	Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().
Authors of publication	Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2337 - 2343
a	9.3972 ± 0.0002 Å
b	12.2337 ± 0.0003 Å
c	16.8072 ± 0.0004 Å
α	73.1735 ± 0.001°
β	77.1382 ± 0.0011°
γ	68.1258 ± 0.001°
Cell volume	1701.94 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196366 (current)	2017-05-06	cif/ Updating files of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 Original log message: Adding full bibliography for 1544802--1544808.cif.	1544804.cif
193743	2017-03-05	cif/ Updating files of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 Original log message: Adding full bibliography for 1544802--1544808.cif.	1544804.cif
189252	2016-12-20	cif/ Adding structures of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 via cif-deposit CGI script.	1544804.cif