Crystallography Open Database

Information card for entry 1503837

Preview

Coordinates	1503837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 N O4
Calculated formula	C34 H27 N O4
SMILES	O1c2ccccc2C(=C[C@]21c1ccccc1O[C@@]1(C2)c2ccccc2OC(=C1)c1ccccc1O)C.N#CC.O1c2ccccc2C(=C[C@@]21c1ccccc1O[C@]1(C2)c2ccccc2OC(=C1)c1ccccc1O)C.N#CC
Title of publication	Design and synthesis of an o-hydroxyphenyl-containing spiropyran thermochromic colorant.
Authors of publication	Chen, Jhih-Rong; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1769 - 1772
a	10.8803 ± 0.0002 Å
b	8.7798 ± 0.0002 Å
c	29.8879 ± 0.0008 Å
α	90°
β	97.593 ± 0.002°
γ	90°
Cell volume	2830.06 ± 0.11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1503837.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503837.cif
39126	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503837 via cif-deposit CGI script.	1503837.cif