Crystallography Open Database

Information card for entry 7220487

7220486 << 7220487 >> 7220488

Preview

Coordinates	7220487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 I N O3.5 S
Calculated formula	C20 H16 I N O3.5 S
Title of publication	Features of styryl dye crystal packings and their influence on [2 + 2] photocycloaddition reaction with single crystal retention
Authors of publication	Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Howard, Judith A. K.; Alfimov, Michael V.; Gromov, Sergey P.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	4584
a	7.564 ± 0.004 Å
b	10.338 ± 0.005 Å
c	14.496 ± 0.007 Å
α	93.619 ± 0.005°
β	104.077 ± 0.005°
γ	105.686 ± 0.005°
Cell volume	1048.4 ± 0.9 Å³
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.0319
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
143418 (current)	2015-07-10	cif/ Updating files of 7220483, 7220484, 7220485, 7220486, 7220487 Original log message: Adding full bibliography for 7220483--7220487.cif.	7220487.cif
136933	2015-05-19	cif/ Adding structures of 7220483, 7220484, 7220485, 7220486, 7220487 via cif-deposit CGI script.	7220487.cif