Crystallography Open Database

Information card for entry 4076429

Preview

Structure parameters

Common name	2b
Formula	C34 H42 Ca N4 O2
Calculated formula	C34 H42 Ca N4 O2
Title of publication	Preparation and Structure of Iminopyrrolyl and Amidopyrrolyl Complexes of Group 2 Metals
Authors of publication	Panda, Tarun K.; Yamamoto, Keishi; Yamamoto, Koji; Kaneko, Hiroshi; Yang, Yi; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2268
a	9.464 ± 0.005 Å
b	12.651 ± 0.005 Å
c	13.61 ± 0.005 Å
α	91.323 ± 0.005°
β	93.428 ± 0.005°
γ	104.213 ± 0.005°
Cell volume	1575.6 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1707
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4076429.cif
178653	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076429.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076429.cif
51957	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076428, 4076429, 4076430, 4076431, 4076432, 4076433, 4076434 via cif-deposit CGI script.	4076429.cif