Crystallography Open Database

Information card for entry 1504795

Preview

Coordinates	1504795.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-(dimethylamino)phenyl)-1H-1,2,3-triazole-4-carbaldehyde chloroform
Formula	C12 H13 Cl3 N4 O
Calculated formula	C12 H13 Cl3 N4 O
SMILES	ClC(Cl)Cl.O=Cc1nnn(c2ccc(N(C)C)cc2)c1
Title of publication	1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores: importance of substituent positioning on intramolecular charge-transfer.
Authors of publication	Jarowski, Peter D.; Wu, Yi-Lin; Schweizer, W. Bernd; Diederich, François
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3347 - 3350
a	5.6317 ± 0.0005 Å
b	11.7114 ± 0.0011 Å
c	12.2524 ± 0.0014 Å
α	107.758 ± 0.004°
β	96.195 ± 0.005°
γ	96.976 ± 0.004°
Cell volume	754.87 ± 0.13 Å³
Cell temperature	223 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504795.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504795.cif
42369	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504794, 1504795 via cif-deposit CGI script.	1504795.cif