Crystallography Open Database

Information card for entry 4084488

Preview

Coordinates	4084488.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-Di(tert-butyl)-9,10-dimethoxy-4H-cyclopenta[def]triphenylene
Formula	C29 H32 O2
Calculated formula	C29 H32 O2
SMILES	O(c1cc2c3cc(cc4Cc5cc(cc(c2cc1OC)c5c34)C(C)(C)C)C(C)(C)C)C
Title of publication	Site Selectivity of [RuCp*]+Complexation in Cyclopenta[def]triphenylenes
Authors of publication	Hoggard, Bryce R.; Larsen, Christopher B.; Lucas, Nigel T.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	6200
a	6.9545 ± 0.0009 Å
b	12.281 ± 0.002 Å
c	14.82 ± 0.002 Å
α	105.9 ± 0.02°
β	102.93 ± 0.02°
γ	104.51 ± 0.02°
Cell volume	1118.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1803
Residual factor for significantly intense reflections	0.1123
Weighted residual factors for significantly intense reflections	0.2825
Weighted residual factors for all reflections included in the refinement	0.3478
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
178733 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/44.	4084488.cif
127185	2014-11-12	cif/ Updating files of 4084487, 4084488, 4084489, 4084490, 4084491, 4084492, 4084493, 4084494 Original log message: Adding full bibliography for 4084487--4084494.cif.	4084488.cif
125248	2014-10-10	cif/ Adding structures of 4084487, 4084488, 4084489, 4084490, 4084491, 4084492, 4084493, 4084494 via cif-deposit CGI script.	4084488.cif