Crystallography Open Database

Information card for entry 7126459

Preview

Coordinates	7126459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H118 Al2 N6 O2
Calculated formula	C73 H110 Al2 N6 O
SMILES	[Al]1(N(C(=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)C1=[N](C2CCCCC2)[Al]2(N1C1CCCCC1)N(C(=C(N2c1c(C(C)C)cccc1C(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	23.926 ± 0.005 Å
b	13.52 ± 0.003 Å
c	47.134 ± 0.009 Å
α	90°
β	98.006 ± 0.003°
γ	90°
Cell volume	15098 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1972
Weighted residual factors for all reflections included in the refinement	0.2136
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	7126459.cif
251295	2020-04-30	cif/ Adding structures of 7126459, 7126460, 7126461, 7126462, 7126463, 7126464 via cif-deposit CGI script.	7126459.cif