Crystallography Open Database

Information card for entry 1508130

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Structure parameters

Formula	C70 H98 Si
Calculated formula	C64 H84 Si
SMILES	[Si](C#CC#CC#CC#CC#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Synthesis of polyynes to model the sp-carbon allotrope carbyne.
Authors of publication	Chalifoux, Wesley A.; Tykwinski, Rik R.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	11
Pages of publication	967 - 971
a	10.2575 ± 0.0007 Å
b	14.6634 ± 0.0011 Å
c	21.9595 ± 0.0016 Å
α	76.52 ± 0.001°
β	89.555 ± 0.001°
γ	86.272 ± 0.001°
Cell volume	3205 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508130.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508130.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508130.cif
62676	2012-07-09	cif/ Adding structures of 1508130 via cif-deposit CGI script.	1508130.cif