Crystallography Open Database

Information card for entry 7218076

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Structure parameters

Formula	C28 H24 N2 O
Calculated formula	C28 H24 N2 O
SMILES	c1(ccccc1O)CN(Cc1ccccn1)Cc1c2ccccc2cc2ccccc12
Title of publication	Efficient synthesis of new asymmetric tripodal ligands using microwave irradiation, and their crystal structures
Authors of publication	Yuan, Zeli; Yang, Xiaoqing; Wang, Lei; Huang, Jiandong; Wei, Gang
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	79
Pages of publication	42211
a	13.918 ± 0.018 Å
b	11.138 ± 0.014 Å
c	14.314 ± 0.017 Å
α	90°
β	110.04 ± 0.02°
γ	90°
Cell volume	2085 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1417
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2291
Weighted residual factors for all reflections included in the refinement	0.2617
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218076.cif
180511	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218076.cif
123666	2014-09-10	cif/ Adding structures of 7218076, 7218077, 7218078 via cif-deposit CGI script.	7218076.cif