Crystallography Open Database

Information card for entry 7127276

Preview

Coordinates	7127276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H40 Cl2 O2
Calculated formula	C59 H40 Cl2 O2
SMILES	C1(c2c(C=Cc3c1cccc3)cccc2)(c1c2ccccc2c(c2ccccc12)c1c2ccccc2c(c2ccccc12)C1(c2c(C=Cc3c1cccc3)cccc2)O)O.C(Cl)Cl
Title of publication	Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons.
Authors of publication	Jiménez, Vicente G; Mayorga-Burrezo, Paula; Blanco, Victor; Lloveras, Vega; Gómez-García, Carlos J; Šolomek, Tomáš; Cuerva, Juan M.; Veciana, Jaume; Campaña, Araceli G
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12813 - 12816
a	10.9191 ± 0.0006 Å
b	14.2474 ± 0.0008 Å
c	15.1184 ± 0.0009 Å
α	87.56 ± 0.002°
β	70.753 ± 0.002°
γ	71.905 ± 0.002°
Cell volume	2106 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
260689 (current)	2021-01-07	cif/ Updating files of 7127275, 7127276 Original log message: Adding full bibliography for 7127275--7127276.cif.	7127276.cif
256509	2020-09-18	cif/ Adding structures of 7127275, 7127276 via cif-deposit CGI script.	7127276.cif