Crystallography Open Database

Information card for entry 7216464

Preview

Coordinates	7216464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 Mn N10 S6
Calculated formula	C42 H32 Mn N10 S6
Title of publication	DPDS‒DPS in situ transformation at room temperature via a 1,2-nucleophilic addition mechanism
Authors of publication	De la Pinta, Noelia; Caballero, Ana B.; Madariaga, Gotzon; Ezpeleta, José M.; Rodriguez-Dieguez, Antonio; Salas, Juan M.; Cortés, Roberto
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8322
a	9.694 ± 0.003 Å
b	11.143 ± 0.004 Å
c	11.326 ± 0.003 Å
α	87.71 ± 0.04°
β	76.9 ± 0.03°
γ	67.65 ± 0.04°
Cell volume	1100.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1201
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.787
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
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216464.cif
123408	2014-09-08	cif/ Updating files of 7216463, 7216464, 7216465, 7216466 Original log message: Adding full bibliography for 7216463--7216466.cif.	7216464.cif
116137	2014-06-07	cif/ Adding structures of 7216463, 7216464, 7216465, 7216466 via cif-deposit CGI script.	7216464.cif