Crystallography Open Database

Information card for entry 4084487

Preview

Coordinates	4084487.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4H-Cyclopenta[def]triphenylene
Formula	C19 H12
Calculated formula	C19 H12
SMILES	c1ccc2Cc3cccc4c5ccccc5c1c2c34
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	21.3643 ± 0.0005 Å
b	5.236 ± 0.0001 Å
c	22.2066 ± 0.0005 Å
α	90°
β	109.882 ± 0.003°
γ	90°
Cell volume	2336.04 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.0468
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4084487.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.	4084487.cif
125248	2014-10-10	cif/ Adding structures of 4084487, 4084488, 4084489, 4084490, 4084491, 4084492, 4084493, 4084494 via cif-deposit CGI script.	4084487.cif