Crystallography Open Database

Information card for entry 4510019

Preview

Coordinates	4510019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.5 H21 N O3
Calculated formula	C29.5 H21 N O3
SMILES	C1(=O)c2ccc(c3cccc(C(=O)N1C)c23)C#Cc1cc2ccc(cc2cc1)OC.c1(ccccc1)C
Title of publication	Time-Dependent Solid State Polymorphism of a Series of Donor-Acceptor Dyads.
Authors of publication	Peebles, Cameron; Alvey, Paul M; Lynch, Vincent; Iverson, Brent L
Journal of publication	Crystal growth & design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	290 - 299
a	8.1791 ± 0.0009 Å
b	14.041 ± 0.002 Å
c	20.311 ± 0.003 Å
α	107.534 ± 0.007°
β	95.216 ± 0.006°
γ	100.316 ± 0.006°
Cell volume	2162 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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 all reflections	0.2309
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.2054
Goodness-of-fit parameter for all reflections included in the refinement	1.264
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
179647 (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 4/51/00.	4510019.cif
152088	2015-07-15	cif/4 Fixing some Z values and formulae	4510019.cif
110459	2014-04-19	cif/ Updating files of 4510019 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-29779/cifs/4510019.cif.	4510019.cif
104181	2014-03-10	cif/ Adding structures of 4510019 via cif-deposit CGI script.	4510019.cif