Crystallography Open Database

Information card for entry 1504662

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Structure parameters

Formula	C41 H26 F18 N2 P2 S2
Calculated formula	C41 H26 F18 N2 P2 S2
SMILES	s1c(c(cc1c1ccccc1)C1=C(c2c(sc(c2)c2ccccc2)C#Cc2cc[n+](cc2)C)C(F)(F)C(F)(F)C1(F)F)C#Cc1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Control of the photoreactivity of diarylethene derivatives by quaternarization of the pyridylethynyl group.
Authors of publication	Yumoto, Koji; Irie, Masahiro; Matsuda, Kenji
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	2051 - 2054
a	25.929 ± 0.002 Å
b	34.278 ± 0.003 Å
c	9.4606 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8408.5 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	2.616
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504662.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.	1504662.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504662.cif
42267	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504662 via cif-deposit CGI script.	1504662.cif