Crystallography Open Database

Information card for entry 7704972

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Structure parameters

Formula	C62 H78 Ca I N3 O
Calculated formula	C62 H78 Ca I N3 O
Title of publication	A versatile nitrogen ligand for alkaline-earth chemistry.
Authors of publication	Chapple, Peter M.; Cordier, Marie; Dorcet, Vincent; Roisnel, Thierry; Carpentier, Jean-François; Sarazin, Yann
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	11878 - 11889
a	27.1903 ± 0.0005 Å
b	27.1903 Å
c	15.5907 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	11526.4 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7704972.cif
256118	2020-09-06	cif/ Updating files of 7704966, 7704967, 7704968, 7704969, 7704970, 7704971, 7704972, 7704973, 7704974, 7704975 Original log message: Adding full bibliography for 7704966--7704975.cif.	7704972.cif
254694	2020-07-31	cif/ Adding structures of 7704966, 7704967, 7704968, 7704969, 7704970, 7704971, 7704972, 7704973, 7704974, 7704975 via cif-deposit CGI script.	7704972.cif