Crystallography Open Database

Information card for entry 7226487

Preview

Coordinates	7226487.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CDME
Formula	C22 H17 N O4
Calculated formula	C22 H17 N O4
SMILES	n1(c2ccccc2c2ccccc12)c1cc(cc(c1)C(=O)OC)C(=O)OC
Title of publication	Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores.
Authors of publication	Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	39
Pages of publication	27671 - 27683
a	7.3977 ± 0.0005 Å
b	11.6656 ± 0.0007 Å
c	20.3981 ± 0.0013 Å
α	76.247 ± 0.003°
β	83.564 ± 0.003°
γ	88.301 ± 0.004°
Cell volume	1699.07 ± 0.19 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0645
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188311 (current)	2016-11-08	cif/ Updating files of 7226487, 7226488 Original log message: Adding full bibliography for 7226487--7226488.cif.	7226487.cif
187200	2016-10-08	cif/ Updating files of 7226487, 7226488 Original log message: Adding full bibliography for 7226487--7226488.cif.	7226487.cif
186228	2016-09-07	cif/ Adding structures of 7226487, 7226488 via cif-deposit CGI script.	7226487.cif