Crystallography Open Database

Information card for entry 7126461

Preview

Coordinates	7126461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85.5 H128 Al2 N8
Calculated formula	C82 H124 Al2 N8
SMILES	[Al]12([N](C3CCCCC3)=C([Al]34N(C(C(=C)N4c4c(cccc4C(C)C)C(C)C)(C)C(=[N]3C3CCCCC3)NC3CCCCC3)c3c(cccc3C(C)C)C(C)C)N2C2CCCCC2)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	12.9012 ± 0.001 Å
b	15.4561 ± 0.0013 Å
c	22.3126 ± 0.0017 Å
α	100.431 ± 0.003°
β	95.38 ± 0.003°
γ	110.218 ± 0.003°
Cell volume	4046.7 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0774
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7126461.cif
251295	2020-04-30	cif/ Adding structures of 7126459, 7126460, 7126461, 7126462, 7126463, 7126464 via cif-deposit CGI script.	7126461.cif