Crystallography Open Database

Information card for entry 4125507

Preview

Coordinates	4125507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H21.5 B Br2 Cl1.5
Calculated formula	C30.5 H21.5 B Br2 Cl1.5
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	29.3271 ± 0.0005 Å
b	8.3264 ± 0.0001 Å
c	20.8885 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5100.75 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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.	4125507.cif
192563	2017-03-01	cif/ Adding structures of 4125504, 4125505, 4125506, 4125507, 4125508, 4125509 via cif-deposit CGI script.	4125507.cif