Crystallography Open Database

Information card for entry 1552213

Preview

Coordinates	1552213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H86 Al2 N4 Pd2
Calculated formula	C58 H86 Al2 N4 Pd2
SMILES	C1(=CC(C)=[N]([Al]234([H][Pd]562[H][Al]275([H][Pd]467[H]3)[N](=C(C=C(C)N2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C
Title of publication	The Partial Dehydrogenation of Aluminium Dihydrides
Authors of publication	Hooper, Thomas; Lau, Samantha; Chen, Wenyi; Brown, Ryan; Garçon, Martí; Luong, Karen; Barrow, Nathan; Tatton, Andrew; Sackman, George A.; Richardson, Christopher; White, Andrew J. P.; Cooper, Richard Ian; Edwards, Alison; Casely, Ian; Crimmin, Mark Richard
Journal of publication	Chemical Science
Year of publication	2019
a	24.5447 ± 0.0004 Å
b	15.2883 ± 0.0003 Å
c	14.8424 ± 0.0002 Å
α	90°
β	95.2938 ± 0.0014°
γ	90°
Cell volume	5545.81 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0324
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217515 (current)	2019-08-14	cif/ Adding structures of 1552210, 1552211, 1552212, 1552213, 1552214 via cif-deposit CGI script.	1552213.cif