Crystallography Open Database

Information card for entry 7126460

Preview

Coordinates	7126460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H108 Al2 N8
Calculated formula	C70 H108 Al2 N8
SMILES	[Al]12([N](C(C)C)=C([Al]34N(c5c(cccc5C(C)C)C(C)C)C(C(C)=[N]3c3c(cccc3C(C)C)C(C)C)(C)/C(=N/C(C)C)N4C(C)C)N2C(C)C)N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Reduction of carbodiimides by a dialumane through insertion and cycloaddition.
Authors of publication	Xiao, Lin; Chen, Weixing; Shen, Lingyi; Liu, Li; Xue, Yujie; Zhao, Yanxia; Yang, Xiao-Juan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	47
Pages of publication	6352 - 6355
a	11.946 ± 0.002 Å
b	14.183 ± 0.003 Å
c	21.699 ± 0.004 Å
α	71.614 ± 0.006°
β	88.934 ± 0.006°
γ	76.753 ± 0.006°
Cell volume	3390.2 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0648
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
253806 (current)	2020-07-06	cif/ Updating files of 7126459, 7126460, 7126461, 7126462, 7126463, 7126464 Original log message: Adding full bibliography for 7126459--7126464.cif.	7126460.cif
251295	2020-04-30	cif/ Adding structures of 7126459, 7126460, 7126461, 7126462, 7126463, 7126464 via cif-deposit CGI script.	7126460.cif