Crystallography Open Database

Information card for entry 4038218

Preview

Structure parameters

Common name	500a
Formula	C36 H28 N3 O2 P S
Calculated formula	C36 H28 N3 O2 P S
SMILES	S1(=O)([O-])=N/C(=N\c2ccncc2)c2c1cccc2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
Authors of publication	Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.6885 ± 0.0002 Å
b	16.2545 ± 0.0003 Å
c	24.4389 ± 0.0006 Å
α	90°
β	96.585 ± 0.001°
γ	90°
Cell volume	3034.05 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0615
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038218.cif
250460	2020-04-08	cif/ Adding structures of 4038203, 4038204, 4038205, 4038206, 4038207, 4038208, 4038209, 4038210, 4038211, 4038212, 4038213, 4038214, 4038215, 4038216, 4038217, 4038218, 4038219, 4038220 via cif-deposit CGI script.	4038218.cif