Crystallography Open Database

Information card for entry 4125505

Preview

Coordinates	4125505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 B Br2
Calculated formula	C33 H23 B Br2
SMILES	B(c1c(cc(cc1C)C)C)(c1c2c(Br)ccc3c2c(cc1)C=C3)c1c2c(Br)ccc3c2c(cc1)C=C3
Title of publication	Facile Route to Quadruply Annulated Borepins.
Authors of publication	Schickedanz, Kai; Radtke, Julian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2842 - 2851
a	8.5016 ± 0.0007 Å
b	10.3643 ± 0.0009 Å
c	14.9812 ± 0.0014 Å
α	81.866 ± 0.007°
β	85.884 ± 0.007°
γ	77.541 ± 0.006°
Cell volume	1274.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0961
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
193515 (current)	2017-03-04	cif/ Updating files of 4125504, 4125505, 4125506, 4125507, 4125508, 4125509 Original log message: Adding full bibliography for 4125504--4125509.cif.	4125505.cif
192563	2017-03-01	cif/ Adding structures of 4125504, 4125505, 4125506, 4125507, 4125508, 4125509 via cif-deposit CGI script.	4125505.cif