Crystallography Open Database

Information card for entry 4110913

Preview

Coordinates	4110913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H51 Al B2 N2 O3
Calculated formula	C41 H51 Al B2 N2 O3
SMILES	[N]1(=C(C=C(N([Al]21OB(OB(O2)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis of an Aluminum Spirocyclic Hybrid with an Inorganic B2O3 and an Organic C3N2 Core
Authors of publication	Zhi Yang; Xiaoli Ma; Rainer B. Oswald; Herbert W. Roesky; Mathias Noltemeyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12406 - 12407
a	11.436 ± 0.002 Å
b	12.091 ± 0.002 Å
c	15.359 ± 0.003 Å
α	74.936 ± 0.013°
β	76.052 ± 0.013°
γ	74.564 ± 0.013°
Cell volume	1942.8 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2753
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110913.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110913.cif
59920	2012-06-14	cif/ Adding structures of 4110913 via cif-deposit CGI script.	4110913.cif