Crystallography Open Database

Information card for entry 1571786

Preview

Coordinates	1571786.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,7-Tri-tert-butylpyrene
Formula	C28 H34
Calculated formula	C28 H34
Title of publication	Visible-light-induced direct C-H alkylation of polycyclic aromatic hydrocarbons with alkylsulfones.
Authors of publication	Ohtsuka, Motoo; Ghosh, Koushik; Yim, Jacky C.-H.; Sotome, Hikaru; Okamoto, Tsubasa; Suda, Kayo; Kobori, Yasuhiro; Yokogawa, Daisuke; Miyasaka, Hiroshi; Crudden, Cathleen M.; Nambo, Masakazu
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10592 - 10599
a	9.5389 ± 0.0012 Å
b	28.047 ± 0.004 Å
c	16.886 ± 0.002 Å
α	90°
β	99.148 ± 0.004°
γ	90°
Cell volume	4460.2 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	2
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293761 (current)	2024-08-05	cif/ Updating files of 1571786 Original log message: Adding full bibliography for 1571786.cif.	1571786.cif
292234	2024-06-07	cif/ Adding structures of 1571786 via cif-deposit CGI script.	1571786.cif