Crystallography Open Database

Information card for entry 4326291

Preview

Coordinates	4326291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H54 N6
Calculated formula	C25 H54 N6
Title of publication	An Unusually Flexible Expanded Hexaamine Cage and Its CuII Complexes: Variable Coordination Modes and Incomplete Encapsulation
Authors of publication	Chang-Jin Qin; Lloyd James; Jy D. Chartres; Leighton J. Alcock; Kimberley J. Davis; Anthony C. Willis; Alan M. Sargeson; Paul V. Bernhardt; Stephen F. Ralph
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9131 - 9140
a	10.2473 ± 0.0001 Å
b	11.4242 ± 0.0002 Å
c	12.9246 ± 0.0002 Å
α	96.5163 ± 0.0008°
β	112.77 ± 0.0009°
γ	100.383 ± 0.001°
Cell volume	1343.98 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.1138
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	0.9937
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
179365 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/62.	4326291.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326291.cif
47344	2012-03-23	../uploads/cif-deposit/cod/cif Adding structures of 4326291 via cif-deposit CGI script.	4326291.cif