Crystallography Open Database

Information card for entry 4511299

Preview

Coordinates	4511299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H74 N6 O3
Calculated formula	C93 H74 N6 O3
Title of publication	Engineered Photochromism in Crystalline Salicylidene Anilines by Facilitating Rotation to Reach the Coloredtrans-Keto Form
Authors of publication	Staehle, Ira O.; Rodríguez-Molina, Braulio; Khan, Saeed I.; Garcia-Garibay, Miguel A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3667
a	11.7103 ± 0.0003 Å
b	67.481 ± 0.002 Å
c	9.4377 ± 0.0003 Å
α	90°
β	104.188 ± 0.0017°
γ	90°
Cell volume	7230.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179659 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12.	4511299.cif
119027	2014-07-05	cif/ Updating files of 4511297, 4511298, 4511299 Original log message: Adding full bibliography for 4511297--4511299.cif.	4511299.cif
116436	2014-06-12	cif/ Adding structures of 4511299 via cif-deposit CGI script.	4511299.cif