Crystallography Open Database

Information card for entry 4038065

Preview

Coordinates	4038065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H108 B6 O12
Calculated formula	C87.999 H107.998 B6 O12
Title of publication	Six-fold C‒H borylation of hexa-peri-hexabenzocoronene
Authors of publication	Nagase, Mai; Kato, Kenta; Yagi, Akiko; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2020
Journal volume	16
Pages of publication	391 - 397
a	19.9143 ± 0.0008 Å
b	19.9143 ± 0.0008 Å
c	19.9143 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7897.6 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2041
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258194 (current)	2020-10-07	cif/ Updating files of 4038065 Original log message: Adding full bibliography for 4038065.cif.	4038065.cif
249392	2020-03-14	cif/ Adding structures of 4038065 via cif-deposit CGI script.	4038065.cif