Crystallography Open Database

Information card for entry 1557679

Preview

Coordinates	1557679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H114 Fe N4 Na4 Zn4
Calculated formula	C62 H114 Fe N4 Na4 Zn4
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	27.395 ± 0.0016 Å
b	44.055 ± 0.004 Å
c	14.5103 ± 0.0008 Å
α	90°
β	100.575 ± 0.005°
γ	90°
Cell volume	17215 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.1091
Weighted residual factors for significantly intense reflections	0.2413
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1557679.cif
253845	2020-07-06	cif/ Updating files of 1557679, 1557680, 1557681, 1557682 Original log message: Adding full bibliography for 1557679--1557682.cif.	1557679.cif
249812	2020-03-28	cif/ Adding structures of 1557679, 1557680, 1557681, 1557682 via cif-deposit CGI script.	1557679.cif