Crystallography Open Database

Information card for entry 4089172

Preview

Coordinates	4089172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 B
Calculated formula	C29 H23 B
SMILES	B1(c2c3c(cc4ccccc4c3ccc2)c2c1cccc2)c1c(cc(cc1C)C)C
Title of publication	Steric Shielding vs Structural Constraint in a Boron-Containing Polycyclic Aromatic Hydrocarbon
Authors of publication	Hertz, Valentin M.; Ando, Naoki; Hirai, Masato; Bolte, Michael; Lerner, Hans-Wolfram; Yamaguchi, Shigehiro; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2016
Journal volume	36
Journal issue	14
Pages of publication	2512
a	7.8688 ± 0.0005 Å
b	17.8536 ± 0.001 Å
c	29.6812 ± 0.0019 Å
α	90°
β	97.808 ± 0.005°
γ	90°
Cell volume	4131.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.716
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
238015 (current)	2019-11-24	cif/ Adding structures of 4089172, 4089173 via cif-deposit CGI script.	4089172.cif