Crystallography Open Database

Information card for entry 1557682

Preview

Coordinates	1557682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H102 Fe N6 Na2 Zn2
Calculated formula	C55 H102 Fe N6 Na2 Zn2
Title of publication	A regioselectively 1,1′,3,3′-tetrazincated ferrocene complex displaying core and peripheral reactivity
Authors of publication	Honeyman, Gordon W.; Armstrong, David R.; Clegg, William; Hevia, Eva; Kennedy, Alan R.; McLellan, Ross; Orr, Samantha A.; Parkinson, John A.; Ramsay, Donna L.; Robertson, Stuart D.; Towie, Stephen; Mulvey, Robert E.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	25
Pages of publication	6510 - 6520
a	12.9797 ± 0.0005 Å
b	15.0261 ± 0.0006 Å
c	15.9756 ± 0.0008 Å
α	99.482 ± 0.004°
β	90.798 ± 0.004°
γ	99.459 ± 0.003°
Cell volume	3028.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257340 (current)	2020-10-06	cif/ Updating files of 1557679, 1557680, 1557681, 1557682 Original log message: Adding full bibliography for 1557679--1557682.cif.	1557682.cif
253845	2020-07-06	cif/ Updating files of 1557679, 1557680, 1557681, 1557682 Original log message: Adding full bibliography for 1557679--1557682.cif.	1557682.cif
249812	2020-03-28	cif/ Adding structures of 1557679, 1557680, 1557681, 1557682 via cif-deposit CGI script.	1557682.cif