Crystallography Open Database

Information card for entry 1552211

Preview

Coordinates	1552211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H122 Al4 N8 Pd4
Calculated formula	C92 H122 Al4 N8 Pd4
SMILES	C1(=CC(C)=[N]([Al]234([H][Pd]5672[H][Al]25([N](=C(C=C(C)N2c2c(cc(cc2C)C)C)C)c2c(cc(cc2C)C)C)[Pd]2568[Pd]637([H]4)[Al]34([N](=C(C=C(N3c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C)C)C)[H][Pd]3564[H][Al]423([H]8)[N](=C(C=C(C)N4c2c(cc(cc2C)C)C)C)c2c(cc(cc2C)C)C)N1c1c(C)cc(cc1C)C)c1c(cc(cc1C)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	12.1911 ± 0.0005 Å
b	13.8827 ± 0.0007 Å
c	15.1624 ± 0.0006 Å
α	106.195 ± 0.004°
β	102.711 ± 0.003°
γ	103.796 ± 0.004°
Cell volume	2277.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
217515 (current)	2019-08-14	cif/ Adding structures of 1552210, 1552211, 1552212, 1552213, 1552214 via cif-deposit CGI script.	1552211.cif