Crystallography Open Database

Information card for entry 4510020

Preview

Coordinates	4510020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 N O3
Calculated formula	C40 H45 N O3
SMILES	N1(C(=O)c2ccc(C#Cc3ccc(OCCCCCCCC)c4c3cccc4)c3c2c(ccc3)C1=O)CCCCCCCC
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	4.672 ± 0.001 Å
b	43.934 ± 0.008 Å
c	15.519 ± 0.003 Å
α	90°
β	96.876 ± 0.009°
γ	90°
Cell volume	3162.5 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.3422
Residual factor for significantly intense reflections	0.1905
Weighted residual factors for significantly intense reflections	0.2675
Weighted residual factors for all reflections included in the refinement	0.3377
Goodness-of-fit parameter for all reflections included in the refinement	1.226
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4510020.cif
110460	2014-04-19	cif/ Updating files of 4510020 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-29779/cifs/4510020.cif.	4510020.cif
104182	2014-03-10	cif/ Adding structures of 4510020 via cif-deposit CGI script.	4510020.cif