Crystallography Open Database

Information card for entry 7157771

Preview

Coordinates	7157771.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zn-3c
Formula	C39 H53 Br N4 O4 Si3 Zn
Calculated formula	C39 H53 Br N4 O4 Si3 Zn
SMILES	BrC1=c2[n]3[Zn]45n6c(=C(c3cc2)CCCC)ccc6=C(c2[n]4c(=C(c3n5c1c([Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)c3)CCCC)cc2)CC(=O)OCC
Title of publication	Central zinc metal-controlled regioselective meso-bromination of zincatedβ-silylporphyrins-rapid access to meso,β-dual-functionalized porphyrins.
Authors of publication	Hayashi, Satoshi; Takamatsu, Rina; Takeda, Shiori; Noji, Masahiro; Takanami, Toshikatsu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9791 - 9795
a	9.3441 Å
b	13.5093 Å
c	16.7025 Å
α	98.858°
β	102.47°
γ	91.92°
Cell volume	2029.23 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2093
Residual factor for significantly intense reflections	0.1381
Weighted residual factors for significantly intense reflections	0.2792
Weighted residual factors for all reflections included in the refinement	0.3577
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260826 (current)	2021-01-07	cif/ Updating files of 7157771 Original log message: Adding full bibliography for 7157771.cif.	7157771.cif
259452	2020-12-02	cif/ Adding structures of 7157771 via cif-deposit CGI script.	7157771.cif