Crystallography Open Database

Information card for entry 7035974

Preview

Coordinates	7035974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 N2 Se
Calculated formula	C9 H16 N2 Se
SMILES	[Se]=C1N(C=CN1C(C)C)C(C)C
Title of publication	Application of the π-accepting ability parameter of N-heterocyclic carbene ligands in iridium complexes for signal amplification by reversible exchange (SABRE).
Authors of publication	van Weerdenburg, Bram J. A.; Eshuis, Nan; Tessari, Marco; Rutjes, Floris P. J. T.; Feiters, Martin C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	35
Pages of publication	15387 - 15390
a	8.774 ± 0.004 Å
b	11.3185 ± 0.0005 Å
c	11.3495 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1127.1 ± 0.5 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
161259 (current)	2015-10-09	cif/ Updating files of 7035974 Original log message: Adding full bibliography for 7035974.cif.	7035974.cif
152605	2015-07-29	cif/ Adding structures of 7035974 via cif-deposit CGI script.	7035974.cif