Crystallography Open Database

Information card for entry 7159749

Preview

Coordinates	7159749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H31 Br4 N3
Calculated formula	C44 H31 Br4 N3
SMILES	Brc1c2nc(c1Br)C(=c1nc(c(Br)c1Br)/C(=C(\c1[nH]c(cc1)C=2c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Synthesis of unsymmetrical 2,3,7,8-tetrabromo <i>meso</i>-5,10,11,16-tetraaryl- triphyrin(2.1.1) and its use in the synthesis of sterically crowded 2,3,5,7,8,10,11,16-octaarylated triphyrin(2.1.1)s.
Authors of publication	Sharma, Akrti; Kaur, Gurpreet; Ravikanth, Mangalampalli
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	4
Pages of publication	838 - 849
a	41.29 ± 0.03 Å
b	8.552 ± 0.007 Å
c	23.83 ± 0.02 Å
α	90°
β	113.027 ± 0.016°
γ	90°
Cell volume	7744 ± 11 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1683
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
289621 (current)	2024-02-04	cif/ Updating files of 7159749 Original log message: Adding full bibliography for 7159749.cif.	7159749.cif
288695	2024-01-05	cif/ Adding structures of 7159749 via cif-deposit CGI script.	7159749.cif