Crystallography Open Database

Information card for entry 4306820

Preview

Coordinates	4306820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 Al2 N4 O2 Si4
Calculated formula	C42 H66 Al2 N4 O2 Si4
SMILES	[O]1([Al]2(N(c3c4c(N2[Si](C)(C)C)ccc2c4c(cc3)c3c4c5c(N([Al](N(c5cc3)[Si](C)(C)C)([O]3CCCC3)C)[Si](C)(C)C)ccc24)[Si](C)(C)C)C)CCCC1
Title of publication	Putting Group 13 Elements onto Perylenes: Highly Fluorescent N-B-N- and N-Al-N-substituted Polycyclic Aromatics
Authors of publication	Till Riehm; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11467 - 11469
a	7.189 ± 0.0018 Å
b	16.902 ± 0.004 Å
c	19.026 ± 0.005 Å
α	90°
β	99.223 ± 0.005°
γ	90°
Cell volume	2281.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306820.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306820.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306820.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306820.cif