Crystallography Open Database

Information card for entry 4134702

Preview

Coordinates	4134702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H31 B N8
Calculated formula	C49 H31 B N8
SMILES	c12n3[B]4([n]5c(=C(c3cc1)c1ccccc1)ccc5C(=c1n4c(cc1)=C2c1ccccc1)c1ccccc1)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(cc1)N(C)C
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	10.6906 ± 0.0002 Å
b	12.2749 ± 0.0002 Å
c	28.911 ± 0.0006 Å
α	90°
β	92.992 ± 0.002°
γ	90°
Cell volume	3788.7 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0685
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4134702.cif
250776	2020-04-16	cif/ Adding structures of 4134702 via cif-deposit CGI script.	4134702.cif