Crystallography Open Database

Information card for entry 4108988

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Structure parameters

Formula	C76 H58 F20 N6 Si2
Calculated formula	C76 H58 F20 N6 Si2
SMILES	[Si](C1=C(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C1=c1[nH]c(=C(c5nc(=C(c6[nH]c2cc6)c2c(c(c(c(c2F)F)F)F)F)cc5)c2c(c(c(c(c2F)F)F)F)F)cc1)c1c(c(c(c(c1F)F)F)F)F)cc4)c1c(c(c(c(c1F)F)F)F)F)cc3)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Cross-Bridging Reaction of 5,20-Diethynyl Substituted Hexaphyrins to Vinylene-Bridged Hexaphyrins
Authors of publication	Masaaki Suzuki; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	464 - 465
a	12.432 ± 0.004 Å
b	17.46 ± 0.005 Å
c	31.649 ± 0.009 Å
α	90°
β	101.751 ± 0.012°
γ	90°
Cell volume	6726 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.223
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	0.862
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4108988.cif
178835	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108988.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108988.cif
57728	2012-05-18	cif/ Adding structures of 4108988 via cif-deposit CGI script.	4108988.cif