Crystallography Open Database

Information card for entry 1504851

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Structure parameters

Formula	C36 H44 O2 S2
Calculated formula	C36 H44 O2 S2
SMILES	s1c2c(cc1)C1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C1(c3c2scc3)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis and functionalization of 3,3'-bis(spirodienone)-bridged 2,2'-bithiophene: a new building block for redox-active molecular switching materials.
Authors of publication	Kurata, Hiroyuki; Kim, Sang; Fujimoto, Takahisa; Matsumoto, Kouzou; Kawase, Takeshi; Kubo, Takashi
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3837 - 3840
a	10.1637 ± 0.0001 Å
b	11.412 ± 0.0004 Å
c	17.2254 ± 0.0002 Å
α	67.23 ± 0.01°
β	71.58 ± 0.01°
γ	65.98 ± 0.01°
Cell volume	1652.66 ± 0.17 Å³
Cell temperature	150.1 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 significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	0.834
Diffraction radiation wavelength	0.7107 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.	1504851.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504851.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504851.cif
42418	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504851 via cif-deposit CGI script.	1504851.cif