Crystallography Open Database

Information card for entry 4134701

Preview

Coordinates	4134701.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SubPTCBDaniline_axial_E2
Formula	C49.5 H32 B Cl N8
Calculated formula	C49.5 H32 B Cl N8
Title of publication	Synthesis and Optical Features of Axially and Peripherally Substituted Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex States.
Authors of publication	Winterfeld, Kim A.; Lavarda, Giulia; Yoshida, Kota; Bayerlein, Maximilian J.; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	17
Pages of publication	7920 - 7929
a	11.0129 ± 0.0014 Å
b	13.4588 ± 0.0016 Å
c	15.067 ± 0.002 Å
α	108.158 ± 0.006°
β	90.077 ± 0.007°
γ	94.144 ± 0.006°
Cell volume	2115.8 ± 0.5 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2096
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2772
Weighted residual factors for all reflections included in the refinement	0.3459
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
251437 (current)	2020-05-04	cif/ Updating files of 4134700, 4134701, 4134702 Original log message: Adding full bibliography for 4134700--4134702.cif.	4134701.cif
250775	2020-04-16	cif/ Adding structures of 4134701 via cif-deposit CGI script.	4134701.cif