Crystallography Open Database

Information card for entry 7040765

Preview

Coordinates	7040765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Al B Cl5 N2
Calculated formula	C28 H33 Al B Cl5 N2
SMILES	ClC1=[N+](B(c2ccccc2)N(c2c(cccc2CC)CC)C1)c1c(cccc1CC)CC.[Al](Cl)(Cl)(Cl)[Cl-]
Title of publication	Synthesis and reactivity of N,N'-1,4-diazabutadiene derived borocations.
Authors of publication	Lawson, James R.; Wilkins, Lewis C.; André, Manon; Richards, Emma C.; Ali, Mohammed N.; Platts, James A.; Melen, Rebecca L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	41
Pages of publication	16177 - 16181
a	9.7882 ± 0.0004 Å
b	11.246 ± 0.0005 Å
c	14.7984 ± 0.0006 Å
α	88.786 ± 0.004°
β	79.599 ± 0.004°
γ	74.904 ± 0.004°
Cell volume	1546.35 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0623
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
188153 (current)	2016-11-08	cif/ Updating files of 7040765, 7040766, 7040767 Original log message: Adding full bibliography for 7040765--7040767.cif.	7040765.cif
186833	2016-09-29	cif/ Adding structures of 7040765, 7040766, 7040767 via cif-deposit CGI script.	7040765.cif