Crystallography Open Database

Information card for entry 7113549

Preview

Coordinates	7113549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 N4 Si2
Calculated formula	C54 H46 N4 Si2
SMILES	n1c2c(c(c1=C(c1ccc(C(=c3ccc(n3)C(=c3ccc(=C2c2ccccc2)[nH]3)c2ccccc2)c2ccccc2)[nH]1)c1ccccc1)C#C[Si](C)(C)C)C#C[Si](C)(C)C
Title of publication	Accelerated Bergman cyclization of porphyrinic-enediynes
Authors of publication	Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	858 - 859
a	12.5229 ± 0.0013 Å
b	13.1739 ± 0.0014 Å
c	15.3064 ± 0.0016 Å
α	115.102 ± 0.003°
β	104.733 ± 0.003°
γ	93.997 ± 0.003°
Cell volume	2165.6 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2311
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1893
Weighted residual factors for all reflections included in the refinement	0.2496
Goodness-of-fit parameter for all reflections included in the refinement	0.859
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104048
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210836 (current)	2018-09-11	cif/7/ Updating bibliography in entries 7104045-7104050, 7113546-7113551. Marking entries 7113546-7113551 as duplicates of entries 7104045-7104050.	7113549.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113549.cif
115124	2014-06-02	cif/ Adding structures of 7113546, 7113547, 7113548, 7113549, 7113550, 7113551 via cif-deposit CGI script.	7113549.cif